2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H24F3N9 — CID 24850250

IUPAC2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CCN1
InChIInChI=1S/C25H24F3N9/c1-14-13-37(6-5-30-14)21-4-3-16(9-31-21)15(2)35-24-34-10-17(8-29)22(36-24)20-12-33-23-19(20)7-18(11-32-23)25(26,27)28/h3-4,7,9-12,14-15,30H,5-6,13H2,1-2H3,(H,32,33)(H,34,35,36)/t14-,15-/m1/s1
InChIKeyTZSRLDHPYMRIGX-HUUCEWRRSA-N
MW507.52 g/mol
LogP4.28
Rot. Bonds5

About 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 24850250) has the molecular formula C25H24F3N9 and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID24850250
Molecular FormulaC25H24F3N9
Molecular Weight507.52 g/mol
Exact Mass507.21
IUPAC Name2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CCN1
InChIInChI=1S/C25H24F3N9/c1-14-13-37(6-5-30-14)21-4-3-16(9-31-21)15(2)35-24-34-10-17(8-29)22(36-24)20-12-33-23-19(20)7-18(11-32-23)25(26,27)28/h3-4,7,9-12,14-15,30H,5-6,13H2,1-2H3,(H,32,33)(H,34,35,36)/t14-,15-/m1/s1
InChIKeyTZSRLDHPYMRIGX-HUUCEWRRSA-N
XLogP4.28
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 24850250) is 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CCN1.
What is the InChIKey of 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is TZSRLDHPYMRIGX-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H24F3N9/c1-14-13-37(6-5-30-14)21-4-3-16(9-31-21)15(2)35-24-34-10-17(8-29)22(36-24)20-12-33-23-19(20)7-18(11-32-23)25(26,27)28/h3-4,7,9-12,14-15,30H,5-6,13H2,1-2H3,(H,32,33)(H,34,35,36)/t14-,15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 507.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24850250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).