N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C57H64Cl2F2N12O10 — CID 135180887

IUPACN-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)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(F)c(OC)cc(OC)c3F)nc(N3CCC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(C)(OC)CC6)n5)c4Cl)CC3)c2n1
InChIInChI=1S/C57H64Cl2F2N12O10/c1-8-43(74)64-35-26-80-28-37(35)68-55-63-25-31-21-34(46-49(60)41(77-5)23-42(78-6)50(46)61)67-53(51(31)70-55)72-14-10-32(11-15-72)82-18-19-83-40-22-39(76-4)47(58)45(48(40)59)33-20-30-24-62-56(69-38-29-81-27-36(38)65-44(75)9-2)71-52(30)54(66-33)73-16-12-57(3,79-7)13-17-73/h8-9,20-25,32,35-38H,1-2,10-19,26-29H2,3-7H3,(H,64,74)(H,65,75)(H,62,69,71)(H,63,68,70)/t35-,36-,37+,38+/m0/s1
InChIKeyUSZJCCJMBRKMNC-CDBYGCFJSA-N
MW1186.11 g/mol
LogP7.34
Rot. Bonds21

About N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180887) has the molecular formula C57H64Cl2F2N12O10 and a molecular weight of 1186.11 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135180887
Molecular FormulaC57H64Cl2F2N12O10
Molecular Weight1186.11 g/mol
Exact Mass1184.42
IUPAC NameN-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)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(F)c(OC)cc(OC)c3F)nc(N3CCC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(C)(OC)CC6)n5)c4Cl)CC3)c2n1
InChIInChI=1S/C57H64Cl2F2N12O10/c1-8-43(74)64-35-26-80-28-37(35)68-55-63-25-31-21-34(46-49(60)41(77-5)23-42(78-6)50(46)61)67-53(51(31)70-55)72-14-10-32(11-15-72)82-18-19-83-40-22-39(76-4)47(58)45(48(40)59)33-20-30-24-62-56(69-38-29-81-27-36(38)65-44(75)9-2)71-52(30)54(66-33)73-16-12-57(3,79-7)13-17-73/h8-9,20-25,32,35-38H,1-2,10-19,26-29H2,3-7H3,(H,64,74)(H,65,75)(H,62,69,71)(H,63,68,70)/t35-,36-,37+,38+/m0/s1
InChIKeyUSZJCCJMBRKMNC-CDBYGCFJSA-N
XLogP7.34
TPSA239.92 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.11
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)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-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180887) is N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)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(F)c(OC)cc(OC)c3F)nc(N3CCC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(C)(OC)CC6)n5)c4Cl)CC3)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is USZJCCJMBRKMNC-CDBYGCFJSA-N. The full InChI is InChI=1S/C57H64Cl2F2N12O10/c1-8-43(74)64-35-26-80-28-37(35)68-55-63-25-31-21-34(46-49(60)41(77-5)23-42(78-6)50(46)61)67-53(51(31)70-55)72-14-10-32(11-15-72)82-18-19-83-40-22-39(76-4)47(58)45(48(40)59)33-20-30-24-62-56(69-38-29-81-27-36(38)65-44(75)9-2)71-52(30)54(66-33)73-16-12-57(3,79-7)13-17-73/h8-9,20-25,32,35-38H,1-2,10-19,26-29H2,3-7H3,(H,64,74)(H,65,75)(H,62,69,71)(H,63,68,70)/t35-,36-,37+,38+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1186.11 g/mol, XLogP of 7.34, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[8-[4-[2-[2,4-dichloro-5-methoxy-3-[8-(4-methoxy-4-methylpiperidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]piperidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).