N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide

C26H21ClN8O — CID 134178388

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncnc(C#N)c12
InChIInChI=1S/C26H21ClN8O/c1-14-5-23(29)34-15(2)19(14)10-31-26(36)20-12-35(25-24(20)22(8-28)32-13-33-25)11-16-3-4-21-17(6-16)7-18(27)9-30-21/h3-7,9,12-13H,10-11H2,1-2H3,(H2,29,34)(H,31,36)
InChIKeyJEVRMRCQEQRXPS-UHFFFAOYSA-N
MW496.96 g/mol
LogP4.08
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134178388) has the molecular formula C26H21ClN8O and a molecular weight of 496.96 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134178388
Molecular FormulaC26H21ClN8O
Molecular Weight496.96 g/mol
Exact Mass496.15
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncnc(C#N)c12
InChIInChI=1S/C26H21ClN8O/c1-14-5-23(29)34-15(2)19(14)10-31-26(36)20-12-35(25-24(20)22(8-28)32-13-33-25)11-16-3-4-21-17(6-16)7-18(27)9-30-21/h3-7,9,12-13H,10-11H2,1-2H3,(H2,29,34)(H,31,36)
InChIKeyJEVRMRCQEQRXPS-UHFFFAOYSA-N
XLogP4.08
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134178388) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncnc(C#N)c12.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is JEVRMRCQEQRXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN8O/c1-14-5-23(29)34-15(2)19(14)10-31-26(36)20-12-35(25-24(20)22(8-28)32-13-33-25)11-16-3-4-21-17(6-16)7-18(27)9-30-21/h3-7,9,12-13H,10-11H2,1-2H3,(H2,29,34)(H,31,36).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134178388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).