5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile

C23H28FN9 — CID 122591742

IUPAC5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESCC1CN(c2ncnc3[nH]ccc23)C[C@@H]1N(C)c1nc(N2CCN(C)CC2)c(C#N)cc1F
InChIInChI=1S/C23H28FN9/c1-15-12-33(22-17-4-5-26-20(17)27-14-28-22)13-19(15)31(3)23-18(24)10-16(11-25)21(29-23)32-8-6-30(2)7-9-32/h4-5,10,14-15,19H,6-9,12-13H2,1-3H3,(H,26,27,28)/t15?,19-/m0/s1
InChIKeyXSLQKPQGZWWISP-FUBQLUNQSA-N
MW449.54 g/mol
LogP2.08
Rot. Bonds4

About 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile

5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 122591742) has the molecular formula C23H28FN9 and a molecular weight of 449.54 g/mol. Its IUPAC name is 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile
PubChem CID122591742
Molecular FormulaC23H28FN9
Molecular Weight449.54 g/mol
Exact Mass449.25
IUPAC Name5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESCC1CN(c2ncnc3[nH]ccc23)C[C@@H]1N(C)c1nc(N2CCN(C)CC2)c(C#N)cc1F
InChIInChI=1S/C23H28FN9/c1-15-12-33(22-17-4-5-26-20(17)27-14-28-22)13-19(15)31(3)23-18(24)10-16(11-25)21(29-23)32-8-6-30(2)7-9-32/h4-5,10,14-15,19H,6-9,12-13H2,1-3H3,(H,26,27,28)/t15?,19-/m0/s1
InChIKeyXSLQKPQGZWWISP-FUBQLUNQSA-N
XLogP2.08
TPSA91.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile with MolForge

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Related Compounds

2-fluoro-4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171589129
N-methyl-N-(4-methyl-1-pyridin-2-ylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282908
5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
CID 135251014
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
5-methyl-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonitrile
CID 155384582
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139526845
N-methyl-N-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282985
2,2-dimethyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 53320251
5-fluoro-N,6-dimethyl-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-amine
CID 155974837
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile (CID 122591742) is 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile is CC1CN(c2ncnc3[nH]ccc23)C[C@@H]1N(C)c1nc(N2CCN(C)CC2)c(C#N)cc1F.
What is the InChIKey of 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile?
The InChIKey is XSLQKPQGZWWISP-FUBQLUNQSA-N. The full InChI is InChI=1S/C23H28FN9/c1-15-12-33(22-17-4-5-26-20(17)27-14-28-22)13-19(15)31(3)23-18(24)10-16(11-25)21(29-23)32-8-6-30(2)7-9-32/h4-5,10,14-15,19H,6-9,12-13H2,1-3H3,(H,26,27,28)/t15?,19-/m0/s1.
What are the key properties of 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile?
5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 449.54 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[methyl-[(3R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-2-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 122591742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).