(4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C26H31N9O — CID 143181234

IUPAC(4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCN1CCCN(C(=O)N2CC=C(c3cc4c(Nc5ccc6c(cnn6C)c5)ncnc4[nH]3)CC2)CC1
InChIInChI=1S/C26H31N9O/c1-32-8-3-9-34(13-12-32)26(36)35-10-6-18(7-11-35)22-15-21-24(27-17-28-25(21)31-22)30-20-4-5-23-19(14-20)16-29-33(23)2/h4-6,14-17H,3,7-13H2,1-2H3,(H2,27,28,30,31)
InChIKeyDPEQWUDRRGPAJR-UHFFFAOYSA-N
MW485.60 g/mol
LogP3.43
Rot. Bonds3

About (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

(4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 143181234) has the molecular formula C26H31N9O and a molecular weight of 485.60 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID143181234
Molecular FormulaC26H31N9O
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCN1CCCN(C(=O)N2CC=C(c3cc4c(Nc5ccc6c(cnn6C)c5)ncnc4[nH]3)CC2)CC1
InChIInChI=1S/C26H31N9O/c1-32-8-3-9-34(13-12-32)26(36)35-10-6-18(7-11-35)22-15-21-24(27-17-28-25(21)31-22)30-20-4-5-23-19(14-20)16-29-33(23)2/h4-6,14-17H,3,7-13H2,1-2H3,(H2,27,28,30,31)
InChIKeyDPEQWUDRRGPAJR-UHFFFAOYSA-N
XLogP3.43
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 143181234) is (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is CN1CCCN(C(=O)N2CC=C(c3cc4c(Nc5ccc6c(cnn6C)c5)ncnc4[nH]3)CC2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is DPEQWUDRRGPAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O/c1-32-8-3-9-34(13-12-32)26(36)35-10-6-18(7-11-35)22-15-21-24(27-17-28-25(21)31-22)30-20-4-5-23-19(14-20)16-29-33(23)2/h4-6,14-17H,3,7-13H2,1-2H3,(H2,27,28,30,31).
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 485.60 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 143181234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).