N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

C53H56Cl2F2N12O9 — CID 135180640

IUPACN-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(OCCOc4cc(OC)c(Cl)c(-c5nc(N6CC(C)(C)C6)c6cc(N[C@@H]7COC[C@@H]7NC(=O)C=C)ncc6n5)c4Cl)C3)nc(-c3c(F)c(OC)cc(OC)c3F)nc2cn1
InChIInChI=1S/C53H56Cl2F2N12O9/c1-8-41(70)62-33-22-75-20-31(33)60-39-12-27-29(16-58-39)65-50(44-47(56)37(73-6)15-38(74-7)48(44)57)67-51(27)68-18-26(19-68)77-10-11-78-36-14-35(72-5)45(54)43(46(36)55)49-64-30-17-59-40(61-32-21-76-23-34(32)63-42(71)9-2)13-28(30)52(66-49)69-24-53(3,4)25-69/h8-9,12-17,26,31-34H,1-2,10-11,18-25H2,3-7H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t31-,32-,33+,34+/m1/s1
InChIKeyZOMYJEOZZDHUKI-WZJLIZBTSA-N
MW1114.01 g/mol
LogP6.40
Rot. Bonds20

About N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180640) has the molecular formula C53H56Cl2F2N12O9 and a molecular weight of 1114.01 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135180640
Molecular FormulaC53H56Cl2F2N12O9
Molecular Weight1114.01 g/mol
Exact Mass1112.36
IUPAC NameN-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(OCCOc4cc(OC)c(Cl)c(-c5nc(N6CC(C)(C)C6)c6cc(N[C@@H]7COC[C@@H]7NC(=O)C=C)ncc6n5)c4Cl)C3)nc(-c3c(F)c(OC)cc(OC)c3F)nc2cn1
InChIInChI=1S/C53H56Cl2F2N12O9/c1-8-41(70)62-33-22-75-20-31(33)60-39-12-27-29(16-58-39)65-50(44-47(56)37(73-6)15-38(74-7)48(44)57)67-51(27)68-18-26(19-68)77-10-11-78-36-14-35(72-5)45(54)43(46(36)55)49-64-30-17-59-40(61-32-21-76-23-34(32)63-42(71)9-2)13-28(30)52(66-49)69-24-53(3,4)25-69/h8-9,12-17,26,31-34H,1-2,10-11,18-25H2,3-7H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t31-,32-,33+,34+/m1/s1
InChIKeyZOMYJEOZZDHUKI-WZJLIZBTSA-N
XLogP6.40
TPSA230.69 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.01
LogP ≤ 56.40
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-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-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-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180640) is N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(OCCOc4cc(OC)c(Cl)c(-c5nc(N6CC(C)(C)C6)c6cc(N[C@@H]7COC[C@@H]7NC(=O)C=C)ncc6n5)c4Cl)C3)nc(-c3c(F)c(OC)cc(OC)c3F)nc2cn1.
What is the InChIKey of N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is ZOMYJEOZZDHUKI-WZJLIZBTSA-N. The full InChI is InChI=1S/C53H56Cl2F2N12O9/c1-8-41(70)62-33-22-75-20-31(33)60-39-12-27-29(16-58-39)65-50(44-47(56)37(73-6)15-38(74-7)48(44)57)67-51(27)68-18-26(19-68)77-10-11-78-36-14-35(72-5)45(54)43(46(36)55)49-64-30-17-59-40(61-32-21-76-23-34(32)63-42(71)9-2)13-28(30)52(66-49)69-24-53(3,4)25-69/h8-9,12-17,26,31-34H,1-2,10-11,18-25H2,3-7H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t31-,32-,33+,34+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1114.01 g/mol, XLogP of 6.40, 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-[[4-[3-[2-[2,4-dichloro-3-[4-(3,3-dimethylazetidin-1-yl)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-2-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).