N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C49H47Cl4F3N10O9 — CID 139456434

IUPACN-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(CCOCCOc3cc(OC)c(Cl)c(-c4cc5cnc(N[C@@H]6COC[C@@H]6NC(=O)C=C)nc5c(CC(F)(F)F)n4)c3Cl)c2n1
InChIInChI=1S/C49H47Cl4F3N10O9/c1-6-37(67)61-29-19-73-21-31(29)63-47-57-17-23-12-26(39-41(50)33(69-3)14-34(70-4)42(39)51)59-25(45(23)65-47)8-9-72-10-11-75-36-15-35(71-5)43(52)40(44(36)53)27-13-24-18-58-48(66-46(24)28(60-27)16-49(54,55)56)64-32-22-74-20-30(32)62-38(68)7-2/h6-7,12-15,17-18,29-32H,1-2,8-11,16,19-22H2,3-5H3,(H,61,67)(H,62,68)(H,57,63,65)(H,58,64,66)/t29-,30-,31+,32+/m0/s1
InChIKeyIASCKXWCNWPKAR-GASGPIRDSA-N
MW1118.78 g/mol
LogP8.04
Rot. Bonds21

About N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139456434) has the molecular formula C49H47Cl4F3N10O9 and a molecular weight of 1118.78 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID139456434
Molecular FormulaC49H47Cl4F3N10O9
Molecular Weight1118.78 g/mol
Exact Mass1116.22
IUPAC NameN-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(CCOCCOc3cc(OC)c(Cl)c(-c4cc5cnc(N[C@@H]6COC[C@@H]6NC(=O)C=C)nc5c(CC(F)(F)F)n4)c3Cl)c2n1
InChIInChI=1S/C49H47Cl4F3N10O9/c1-6-37(67)61-29-19-73-21-31(29)63-47-57-17-23-12-26(39-41(50)33(69-3)14-34(70-4)42(39)51)59-25(45(23)65-47)8-9-72-10-11-75-36-15-35(71-5)43(52)40(44(36)53)27-13-24-18-58-48(66-46(24)28(60-27)16-49(54,55)56)64-32-22-74-20-30(32)62-38(68)7-2/h6-7,12-15,17-18,29-32H,1-2,8-11,16,19-22H2,3-5H3,(H,61,67)(H,62,68)(H,57,63,65)(H,58,64,66)/t29-,30-,31+,32+/m0/s1
InChIKeyIASCKXWCNWPKAR-GASGPIRDSA-N
XLogP8.04
TPSA224.21 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.78
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide with MolForge

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Related Compounds

N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135179776
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139385487
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 118041422
N-[(3R,4S)-4-[[8-cyclopropyl-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylmethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 167661509
N-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 167095572
N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139456493
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(4-methoxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 155889479
N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139456519
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[4-[2,4-difluoro-5-methoxy-3-[8-(oxolan-3-ylmethyl)-2-[[(3S,4S)-4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]butan-2-ylamino]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 142381281
[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]methyl]-3-iminoprop-1-enyl]-methylazanium
CID 163718623
N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135179753
N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 174010736

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139456434) is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(CCOCCOc3cc(OC)c(Cl)c(-c4cc5cnc(N[C@@H]6COC[C@@H]6NC(=O)C=C)nc5c(CC(F)(F)F)n4)c3Cl)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is IASCKXWCNWPKAR-GASGPIRDSA-N. The full InChI is InChI=1S/C49H47Cl4F3N10O9/c1-6-37(67)61-29-19-73-21-31(29)63-47-57-17-23-12-26(39-41(50)33(69-3)14-34(70-4)42(39)51)59-25(45(23)65-47)8-9-72-10-11-75-36-15-35(71-5)43(52)40(44(36)53)27-13-24-18-58-48(66-46(24)28(60-27)16-49(54,55)56)64-32-22-74-20-30(32)62-38(68)7-2/h6-7,12-15,17-18,29-32H,1-2,8-11,16,19-22H2,3-5H3,(H,61,67)(H,62,68)(H,57,63,65)(H,58,64,66)/t29-,30-,31+,32+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1118.78 g/mol, XLogP of 8.04, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-[2,4-dichloro-5-methoxy-3-[2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]ethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139456434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).