N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C48H46Cl3N13O8 — CID 135180034

IUPACN-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-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(Cl)c(OC)cc(OCCn4cc(-c5nc(-c6cc(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc56)cn4)c3Cl)nc(N)c2n1
InChIInChI=1S/C48H46Cl3N13O8/c1-6-37(65)56-30-19-70-21-32(30)60-47-53-15-23-10-28(27-12-26(67-3)13-34(68-4)40(27)49)58-44(43(23)62-47)25-17-55-64(18-25)8-9-72-36-14-35(69-5)41(50)39(42(36)51)29-11-24-16-54-48(63-45(24)46(52)59-29)61-33-22-71-20-31(33)57-38(66)7-2/h6-7,10-18,30-33H,1-2,8-9,19-22H2,3-5H3,(H2,52,59)(H,56,65)(H,57,66)(H,53,60,62)(H,54,61,63)/t30-,31-,32+,33+/m0/s1
InChIKeyOEOZKPJNXNDJKC-UYEZAFAQSA-N
MW1039.34 g/mol
LogP6.17
Rot. Bonds18

About N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180034) has the molecular formula C48H46Cl3N13O8 and a molecular weight of 1039.34 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-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-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135180034
Molecular FormulaC48H46Cl3N13O8
Molecular Weight1039.34 g/mol
Exact Mass1037.27
IUPAC NameN-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-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(Cl)c(OC)cc(OCCn4cc(-c5nc(-c6cc(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc56)cn4)c3Cl)nc(N)c2n1
InChIInChI=1S/C48H46Cl3N13O8/c1-6-37(65)56-30-19-70-21-32(30)60-47-53-15-23-10-28(27-12-26(67-3)13-34(68-4)40(27)49)58-44(43(23)62-47)25-17-55-64(18-25)8-9-72-36-14-35(69-5)41(50)39(42(36)51)29-11-24-16-54-48(63-45(24)46(52)59-29)61-33-22-71-20-31(33)57-38(66)7-2/h6-7,10-18,30-33H,1-2,8-9,19-22H2,3-5H3,(H2,52,59)(H,56,65)(H,57,66)(H,53,60,62)(H,54,61,63)/t30-,31-,32+,33+/m0/s1
InChIKeyOEOZKPJNXNDJKC-UYEZAFAQSA-N
XLogP6.17
TPSA258.82 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.34
LogP ≤ 56.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-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-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-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-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180034) is N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-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-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-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-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-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(Cl)c(OC)cc(OCCn4cc(-c5nc(-c6cc(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc56)cn4)c3Cl)nc(N)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is OEOZKPJNXNDJKC-UYEZAFAQSA-N. The full InChI is InChI=1S/C48H46Cl3N13O8/c1-6-37(65)56-30-19-70-21-32(30)60-47-53-15-23-10-28(27-12-26(67-3)13-34(68-4)40(27)49)58-44(43(23)62-47)25-17-55-64(18-25)8-9-72-36-14-35(69-5)41(50)39(42(36)51)29-11-24-16-54-48(63-45(24)46(52)59-29)61-33-22-71-20-31(33)57-38(66)7-2/h6-7,10-18,30-33H,1-2,8-9,19-22H2,3-5H3,(H2,52,59)(H,56,65)(H,57,66)(H,53,60,62)(H,54,61,63)/t30-,31-,32+,33+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1039.34 g/mol, XLogP of 6.17, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[8-[1-[2-[3-[8-amino-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-2,4-dichloro-5-methoxyphenoxy]ethyl]pyrazol-4-yl]-6-(2-chloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).