(7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H25ClN6 — CID 155903342

IUPAC(7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@H]1Cc2ncnc(C3CCCN(C)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H25ClN6/c1-13-8-17-16(20(25-12-24-17)14-4-3-7-27(2)10-14)11-28(13)18-9-19(22)26-21-15(18)5-6-23-21/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,23,26)/t13-,14?/m0/s1
InChIKeyGMQXJTVPAJSEKG-LSLKUGRBSA-N
MW396.93 g/mol
LogP3.77
Rot. Bonds2

About (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

(7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 155903342) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID155903342
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC Name(7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@H]1Cc2ncnc(C3CCCN(C)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H25ClN6/c1-13-8-17-16(20(25-12-24-17)14-4-3-7-27(2)10-14)11-28(13)18-9-19(22)26-21-15(18)5-6-23-21/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,23,26)/t13-,14?/m0/s1
InChIKeyGMQXJTVPAJSEKG-LSLKUGRBSA-N
XLogP3.77
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 155903342) is (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@H]1Cc2ncnc(C3CCCN(C)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GMQXJTVPAJSEKG-LSLKUGRBSA-N. The full InChI is InChI=1S/C21H25ClN6/c1-13-8-17-16(20(25-12-24-17)14-4-3-7-27(2)10-14)11-28(13)18-9-19(22)26-21-15(18)5-6-23-21/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,23,26)/t13-,14?/m0/s1.
What are the key properties of (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 396.93 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 155903342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).