1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide

C22H26ClN7O — CID 137366284

IUPAC1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)CC1
InChIInChI=1S/C22H26ClN7O/c1-13-9-17-16(11-30(13)18-10-19(23)28-20-15(18)3-6-25-20)21(27-12-26-17)29-7-4-14(5-8-29)22(31)24-2/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,24,31)(H,25,28)/t13-/m1/s1
InChIKeyRTVBHUVWPGYRMZ-CYBMUJFWSA-N
MW439.95 g/mol
LogP2.92
Rot. Bonds3

About 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide

1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 137366284) has the molecular formula C22H26ClN7O and a molecular weight of 439.95 g/mol. Its IUPAC name is 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID137366284
Molecular FormulaC22H26ClN7O
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)CC1
InChIInChI=1S/C22H26ClN7O/c1-13-9-17-16(11-30(13)18-10-19(23)28-20-15(18)3-6-25-20)21(27-12-26-17)29-7-4-14(5-8-29)22(31)24-2/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,24,31)(H,25,28)/t13-/m1/s1
InChIKeyRTVBHUVWPGYRMZ-CYBMUJFWSA-N
XLogP2.92
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 137366284) is 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)CC1.
What is the InChIKey of 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is RTVBHUVWPGYRMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-13-9-17-16(11-30(13)18-10-19(23)28-20-15(18)3-6-25-20)21(27-12-26-17)29-7-4-14(5-8-29)22(31)24-2/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,24,31)(H,25,28)/t13-/m1/s1.
What are the key properties of 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 439.95 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 137366284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).