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

C19H20N6 — CID 72706275

IUPAC4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H]1CCCN(c2ncnc3[nH]cc(-c4cnc5cc[nH]c5c4)c23)C1
InChIInChI=1S/C19H20N6/c1-12-3-2-6-25(10-12)19-17-14(9-22-18(17)23-11-24-19)13-7-16-15(21-8-13)4-5-20-16/h4-5,7-9,11-12,20H,2-3,6,10H2,1H3,(H,22,23,24)/t12-/m0/s1
InChIKeyHXQMKRWPVZHMNI-LBPRGKRZSA-N
MW332.41 g/mol
LogP3.74
Rot. Bonds2

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

4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 72706275) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID72706275
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H]1CCCN(c2ncnc3[nH]cc(-c4cnc5cc[nH]c5c4)c23)C1
InChIInChI=1S/C19H20N6/c1-12-3-2-6-25(10-12)19-17-14(9-22-18(17)23-11-24-19)13-7-16-15(21-8-13)4-5-20-16/h4-5,7-9,11-12,20H,2-3,6,10H2,1H3,(H,22,23,24)/t12-/m0/s1
InChIKeyHXQMKRWPVZHMNI-LBPRGKRZSA-N
XLogP3.74
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 72706275) is 4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine is C[C@H]1CCCN(c2ncnc3[nH]cc(-c4cnc5cc[nH]c5c4)c23)C1.
What is the InChIKey of 4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is HXQMKRWPVZHMNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N6/c1-12-3-2-6-25(10-12)19-17-14(9-22-18(17)23-11-24-19)13-7-16-15(21-8-13)4-5-20-16/h4-5,7-9,11-12,20H,2-3,6,10H2,1H3,(H,22,23,24)/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine?
4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 332.41 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methylpiperidin-1-yl]-5-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 72706275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).