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-methylpiperidin-4-ol

C21H25ClN6O — CID 137366312

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-methylpiperidin-4-ol
SMILESC[C@@H]1Cc2ncnc(N3CCC(C)(O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H25ClN6O/c1-13-9-16-15(20(25-12-24-16)27-7-4-21(2,29)5-8-27)11-28(13)17-10-18(22)26-19-14(17)3-6-23-19/h3,6,10,12-13,29H,4-5,7-9,11H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyGOSJCFFOACTESB-CYBMUJFWSA-N
MW412.93 g/mol
LogP3.31
Rot. Bonds2

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-methylpiperidin-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-methylpiperidin-4-ol (PubChem CID 137366312) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 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-methylpiperidin-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-methylpiperidin-4-ol
PubChem CID137366312
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
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-methylpiperidin-4-ol
SMILESC[C@@H]1Cc2ncnc(N3CCC(C)(O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H25ClN6O/c1-13-9-16-15(20(25-12-24-16)27-7-4-21(2,29)5-8-27)11-28(13)17-10-18(22)26-19-14(17)3-6-23-19/h3,6,10,12-13,29H,4-5,7-9,11H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyGOSJCFFOACTESB-CYBMUJFWSA-N
XLogP3.31
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-methylpiperidin-4-ol with MolForge

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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-methylpiperidin-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-methylpiperidin-4-ol (CID 137366312) 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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-ol is C[C@@H]1Cc2ncnc(N3CCC(C)(O)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-methylpiperidin-4-ol?
The InChIKey is GOSJCFFOACTESB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-13-9-16-15(20(25-12-24-16)27-7-4-21(2,29)5-8-27)11-28(13)17-10-18(22)26-19-14(17)3-6-23-19/h3,6,10,12-13,29H,4-5,7-9,11H2,1-2H3,(H,23,26)/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]-4-methylpiperidin-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-methylpiperidin-4-ol has a molecular weight of 412.93 g/mol, XLogP of 3.31, 2 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-methylpiperidin-4-ol is sourced from PubChem (CID 137366312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).