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]-4-cyclopropylpiperidin-4-ol

C23H27ClN6O — CID 137366354

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]-4-cyclopropylpiperidin-4-ol
SMILESC[C@@H]1Cc2ncnc(N3CCC(O)(C4CC4)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C23H27ClN6O/c1-14-10-18-17(12-30(14)19-11-20(24)28-21-16(19)4-7-25-21)22(27-13-26-18)29-8-5-23(31,6-9-29)15-2-3-15/h4,7,11,13-15,31H,2-3,5-6,8-10,12H2,1H3,(H,25,28)/t14-/m1/s1
InChIKeyXGYHXCHZCOROMV-CQSZACIVSA-N
MW438.96 g/mol
LogP3.70
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]-4-cyclopropylpiperidin-4-ol

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]-4-cyclopropylpiperidin-4-ol (PubChem CID 137366354) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 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]-4-cyclopropylpiperidin-4-ol.

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]-4-cyclopropylpiperidin-4-ol
PubChem CID137366354
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
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]-4-cyclopropylpiperidin-4-ol
SMILESC[C@@H]1Cc2ncnc(N3CCC(O)(C4CC4)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C23H27ClN6O/c1-14-10-18-17(12-30(14)19-11-20(24)28-21-16(19)4-7-25-21)22(27-13-26-18)29-8-5-23(31,6-9-29)15-2-3-15/h4,7,11,13-15,31H,2-3,5-6,8-10,12H2,1H3,(H,25,28)/t14-/m1/s1
InChIKeyXGYHXCHZCOROMV-CQSZACIVSA-N
XLogP3.70
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.70
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]-4-cyclopropylpiperidin-4-ol?
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]-4-cyclopropylpiperidin-4-ol (CID 137366354) 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]-4-cyclopropylpiperidin-4-ol.
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]-4-cyclopropylpiperidin-4-ol?
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]-4-cyclopropylpiperidin-4-ol is C[C@@H]1Cc2ncnc(N3CCC(O)(C4CC4)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12.
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]-4-cyclopropylpiperidin-4-ol?
The InChIKey is XGYHXCHZCOROMV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-14-10-18-17(12-30(14)19-11-20(24)28-21-16(19)4-7-25-21)22(27-13-26-18)29-8-5-23(31,6-9-29)15-2-3-15/h4,7,11,13-15,31H,2-3,5-6,8-10,12H2,1H3,(H,25,28)/t14-/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]-4-cyclopropylpiperidin-4-ol?
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]-4-cyclopropylpiperidin-4-ol has a molecular weight of 438.96 g/mol, XLogP of 3.70, 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]-4-cyclopropylpiperidin-4-ol is sourced from PubChem (CID 137366354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).