3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide

C22H21F3N10O — CID 118875837

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C#N)ncc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C22H21F3N10O/c1-21(28)4-7-35(8-5-21)14-3-2-6-29-19(14)34-20(36)17-18(27)31-11-13(32-17)16-12(22(23,24)25)10-30-15(9-26)33-16/h2-3,6,10-11H,4-5,7-8,28H2,1H3,(H2,27,31)(H,29,34,36)
InChIKeyOZTYUUKHFRSKCQ-UHFFFAOYSA-N
MW498.47 g/mol
LogP2.37
Rot. Bonds4

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide (PubChem CID 118875837) has the molecular formula C22H21F3N10O and a molecular weight of 498.47 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
PubChem CID118875837
Molecular FormulaC22H21F3N10O
Molecular Weight498.47 g/mol
Exact Mass498.19
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C#N)ncc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C22H21F3N10O/c1-21(28)4-7-35(8-5-21)14-3-2-6-29-19(14)34-20(36)17-18(27)31-11-13(32-17)16-12(22(23,24)25)10-30-15(9-26)33-16/h2-3,6,10-11H,4-5,7-8,28H2,1H3,(H2,27,31)(H,29,34,36)
InChIKeyOZTYUUKHFRSKCQ-UHFFFAOYSA-N
XLogP2.37
TPSA172.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

Darovasertib
CID 118873253
6-cyclopropyl-N-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyridin-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548209
6-cyclopropyl-N-[2-(piperidine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548252
6-cyclopropyl-N-[2-[ethyl(methyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548327
4-[6-[(4,4-Dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156587341
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(2-methylpyrimidin-4-yl)amino]pyridine-3-carboxamide
CID 46208601
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 66574145
3-amino-N-[4-(2-amino-6-methylpyrimidin-4-yl)-3-pyridinyl]-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 68162802
3-amino-N-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68187352
3-amino-N-[4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]pyridin-3-yl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68187418
3-Amino-N-[4-(4-amino-1-piperidinyl)-3-pyridinyl]-6-phenyl-2-pyrazinecarboxamide
CID 68187629
3-amino-N-[3-(4-aminopiperidin-1-yl)pyridin-2-yl]-6-[6-(dimethylamino)-3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
CID 118873182

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide (CID 118875837) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C#N)ncc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
The InChIKey is OZTYUUKHFRSKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N10O/c1-21(28)4-7-35(8-5-21)14-3-2-6-29-19(14)34-20(36)17-18(27)31-11-13(32-17)16-12(22(23,24)25)10-30-15(9-26)33-16/h2-3,6,10-11H,4-5,7-8,28H2,1H3,(H2,27,31)(H,29,34,36).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide has a molecular weight of 498.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118875837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).