2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H24F3N9 — CID 90160819

IUPAC2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2ccc(CNc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)C[C@H](C)N1
InChIInChI=1S/C25H24F3N9/c1-14-12-37(13-15(2)35-14)21-4-3-16(7-30-21)8-33-24-34-9-17(6-29)22(36-24)20-11-32-23-19(20)5-18(10-31-23)25(26,27)28/h3-5,7,9-11,14-15,35H,8,12-13H2,1-2H3,(H,31,32)(H,33,34,36)/t14-,15+
InChIKeyYKMMHKCNNATAAF-GASCZTMLSA-N
MW507.52 g/mol
LogP4.10
Rot. Bonds5

About 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 90160819) has the molecular formula C25H24F3N9 and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID90160819
Molecular FormulaC25H24F3N9
Molecular Weight507.52 g/mol
Exact Mass507.21
IUPAC Name2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2ccc(CNc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)C[C@H](C)N1
InChIInChI=1S/C25H24F3N9/c1-14-12-37(13-15(2)35-14)21-4-3-16(7-30-21)8-33-24-34-9-17(6-29)22(36-24)20-11-32-23-19(20)5-18(10-31-23)25(26,27)28/h3-5,7,9-11,14-15,35H,8,12-13H2,1-2H3,(H,31,32)(H,33,34,36)/t14-,15+
InChIKeyYKMMHKCNNATAAF-GASCZTMLSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-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-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 90160819) is 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H]1CN(c2ccc(CNc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)C[C@H](C)N1.
What is the InChIKey of 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is YKMMHKCNNATAAF-GASCZTMLSA-N. The full InChI is InChI=1S/C25H24F3N9/c1-14-12-37(13-15(2)35-14)21-4-3-16(7-30-21)8-33-24-34-9-17(6-29)22(36-24)20-11-32-23-19(20)5-18(10-31-23)25(26,27)28/h3-5,7,9-11,14-15,35H,8,12-13H2,1-2H3,(H,31,32)(H,33,34,36)/t14-,15+.
What are the key properties of 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-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 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90160819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).