trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide

C30H26N6O2 — CID 140694663

IUPACtrans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)cc2c1CCNC2=O
InChIInChI=1S/C30H26N6O2/c1-36-25-12-13-32-28(37)24(25)16-26(36)27-20(17-33-30(31)35-27)11-10-18-6-5-9-21(14-18)34-29(38)23-15-22(23)19-7-3-2-4-8-19/h2-9,14,16-17,22-23H,12-13,15H2,1H3,(H,32,37)(H,34,38)(H2,31,33,35)/t22-,23+/m0/s1
InChIKeyLINAVDMCUDFMKE-XZOQPEGZSA-N
MW502.58 g/mol
LogP3.49
Rot. Bonds4

About trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 140694663) has the molecular formula C30H26N6O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID140694663
Molecular FormulaC30H26N6O2
Molecular Weight502.58 g/mol
Exact Mass502.21
IUPAC Nametrans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)cc2c1CCNC2=O
InChIInChI=1S/C30H26N6O2/c1-36-25-12-13-32-28(37)24(25)16-26(36)27-20(17-33-30(31)35-27)11-10-18-6-5-9-21(14-18)34-29(38)23-15-22(23)19-7-3-2-4-8-19/h2-9,14,16-17,22-23H,12-13,15H2,1H3,(H,32,37)(H,34,38)(H2,31,33,35)/t22-,23+/m0/s1
InChIKeyLINAVDMCUDFMKE-XZOQPEGZSA-N
XLogP3.49
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide (CID 140694663) is trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide is Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)cc2c1CCNC2=O.
What is the InChIKey of trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is LINAVDMCUDFMKE-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H26N6O2/c1-36-25-12-13-32-28(37)24(25)16-26(36)27-20(17-33-30(31)35-27)11-10-18-6-5-9-21(14-18)34-29(38)23-15-22(23)19-7-3-2-4-8-19/h2-9,14,16-17,22-23H,12-13,15H2,1H3,(H,32,37)(H,34,38)(H2,31,33,35)/t22-,23+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 140694663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).