N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C52H51Cl4F3N12O9 — CID 135180561

IUPACN-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]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(N3CC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CC(C(F)(F)F)C6)n5)c4Cl)C3)c2n1
InChIInChI=1S/C52H51Cl4F3N12O9/c1-6-38(72)62-30-20-77-22-32(30)66-50-60-14-24-11-29(64-48(46(24)68-50)70-16-26(17-70)52(57,58)59)41-44(55)36(76-5)13-37(45(41)56)80-9-8-79-27-18-71(19-27)49-47-25(10-28(65-49)40-42(53)34(74-3)12-35(75-4)43(40)54)15-61-51(69-47)67-33-23-78-21-31(33)63-39(73)7-2/h6-7,10-15,26-27,30-33H,1-2,8-9,16-23H2,3-5H3,(H,62,72)(H,63,73)(H,60,66,68)(H,61,67,69)/t30-,31-,32+,33+/m0/s1
InChIKeyBRVUPLKFJBUPSC-UYEZAFAQSA-N
MW1186.86 g/mol
LogP7.58
Rot. Bonds20

About N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180561) has the molecular formula C52H51Cl4F3N12O9 and a molecular weight of 1186.86 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]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-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135180561
Molecular FormulaC52H51Cl4F3N12O9
Molecular Weight1186.86 g/mol
Exact Mass1184.26
IUPAC NameN-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]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(N3CC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CC(C(F)(F)F)C6)n5)c4Cl)C3)c2n1
InChIInChI=1S/C52H51Cl4F3N12O9/c1-6-38(72)62-30-20-77-22-32(30)66-50-60-14-24-11-29(64-48(46(24)68-50)70-16-26(17-70)52(57,58)59)41-44(55)36(76-5)13-37(45(41)56)80-9-8-79-27-18-71(19-27)49-47-25(10-28(65-49)40-42(53)34(74-3)12-35(75-4)43(40)54)15-61-51(69-47)67-33-23-78-21-31(33)63-39(73)7-2/h6-7,10-15,26-27,30-33H,1-2,8-9,16-23H2,3-5H3,(H,62,72)(H,63,73)(H,60,66,68)(H,61,67,69)/t30-,31-,32+,33+/m0/s1
InChIKeyBRVUPLKFJBUPSC-UYEZAFAQSA-N
XLogP7.58
TPSA230.69 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.86
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]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-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180561) is N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]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-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]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-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]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(N3CC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CC(C(F)(F)F)C6)n5)c4Cl)C3)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is BRVUPLKFJBUPSC-UYEZAFAQSA-N. The full InChI is InChI=1S/C52H51Cl4F3N12O9/c1-6-38(72)62-30-20-77-22-32(30)66-50-60-14-24-11-29(64-48(46(24)68-50)70-16-26(17-70)52(57,58)59)41-44(55)36(76-5)13-37(45(41)56)80-9-8-79-27-18-71(19-27)49-47-25(10-28(65-49)40-42(53)34(74-3)12-35(75-4)43(40)54)15-61-51(69-47)67-33-23-78-21-31(33)63-39(73)7-2/h6-7,10-15,26-27,30-33H,1-2,8-9,16-23H2,3-5H3,(H,62,72)(H,63,73)(H,60,66,68)(H,61,67,69)/t30-,31-,32+,33+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1186.86 g/mol, XLogP of 7.58, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]azetidin-3-yl]oxyethoxy]-5-methoxyphenyl]-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).