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

C53H56Cl2F2N12O9 — CID 135180562

IUPACN-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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(N3CC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CC(C)(C)C6)n5)c4Cl)C3)c2n1
InChIInChI=1S/C53H56Cl2F2N12O9/c1-8-39(70)60-31-20-75-22-33(31)64-51-59-17-27-13-30(42-45(56)37(73-6)15-38(74-7)46(42)57)63-49(47(27)66-51)68-18-28(19-68)77-10-11-78-36-14-35(72-5)43(54)41(44(36)55)29-12-26-16-58-52(65-34-23-76-21-32(34)61-40(71)9-2)67-48(26)50(62-29)69-24-53(3,4)25-69/h8-9,12-17,28,31-34H,1-2,10-11,18-25H2,3-7H3,(H,60,70)(H,61,71)(H,58,65,67)(H,59,64,66)/t31-,32-,33+,34+/m0/s1
InChIKeyFQIOLJQVGRLGDN-PSWJWLENSA-N
MW1114.01 g/mol
LogP6.40
Rot. Bonds20

About N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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 135180562) has the molecular formula C53H56Cl2F2N12O9 and a molecular weight of 1114.01 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135180562
Molecular FormulaC53H56Cl2F2N12O9
Molecular Weight1114.01 g/mol
Exact Mass1112.36
IUPAC NameN-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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(N3CC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CC(C)(C)C6)n5)c4Cl)C3)c2n1
InChIInChI=1S/C53H56Cl2F2N12O9/c1-8-39(70)60-31-20-75-22-33(31)64-51-59-17-27-13-30(42-45(56)37(73-6)15-38(74-7)46(42)57)63-49(47(27)66-51)68-18-28(19-68)77-10-11-78-36-14-35(72-5)43(54)41(44(36)55)29-12-26-16-58-52(65-34-23-76-21-32(34)61-40(71)9-2)67-48(26)50(62-29)69-24-53(3,4)25-69/h8-9,12-17,28,31-34H,1-2,10-11,18-25H2,3-7H3,(H,60,70)(H,61,71)(H,58,65,67)(H,59,64,66)/t31-,32-,33+,34+/m0/s1
InChIKeyFQIOLJQVGRLGDN-PSWJWLENSA-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-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180562) is N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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(N3CC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CC(C)(C)C6)n5)c4Cl)C3)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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 FQIOLJQVGRLGDN-PSWJWLENSA-N. The full InChI is InChI=1S/C53H56Cl2F2N12O9/c1-8-39(70)60-31-20-75-22-33(31)64-51-59-17-27-13-30(42-45(56)37(73-6)15-38(74-7)46(42)57)63-49(47(27)66-51)68-18-28(19-68)77-10-11-78-36-14-35(72-5)43(54)41(44(36)55)29-12-26-16-58-52(65-34-23-76-21-32(34)61-40(71)9-2)67-48(26)50(62-29)69-24-53(3,4)25-69/h8-9,12-17,28,31-34H,1-2,10-11,18-25H2,3-7H3,(H,60,70)(H,61,71)(H,58,65,67)(H,59,64,66)/t31-,32-,33+,34+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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 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-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-dimethylazetidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]azetidin-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 135180562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).