N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine

C26H31F3N10O — CID 155376172

IUPACN-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine
SMILESCNc1nc2ncccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C26H31F3N10O/c1-15-14-40-12-11-37(15)20-13-18(33-25(34-20)38-19-5-4-8-32-23(19)35-24(38)30-3)21-16(2)36-39(22(21)26(27,28)29)17-6-9-31-10-7-17/h4-5,8,13,15,17,31H,6-7,9-12,14H2,1-3H3,(H,30,32,35)/t15-/m1/s1
InChIKeyYTYODSSWTLTKMV-OAHLLOKOSA-N
MW556.60 g/mol
LogP3.59
Rot. Bonds5

About N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine

N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine (PubChem CID 155376172) has the molecular formula C26H31F3N10O and a molecular weight of 556.60 g/mol. Its IUPAC name is N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine
PubChem CID155376172
Molecular FormulaC26H31F3N10O
Molecular Weight556.60 g/mol
Exact Mass556.26
IUPAC NameN-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine
SMILESCNc1nc2ncccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C26H31F3N10O/c1-15-14-40-12-11-37(15)20-13-18(33-25(34-20)38-19-5-4-8-32-23(19)35-24(38)30-3)21-16(2)36-39(22(21)26(27,28)29)17-6-9-31-10-7-17/h4-5,8,13,15,17,31H,6-7,9-12,14H2,1-3H3,(H,30,32,35)/t15-/m1/s1
InChIKeyYTYODSSWTLTKMV-OAHLLOKOSA-N
XLogP3.59
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine (CID 155376172) is N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine is CNc1nc2ncccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine?
The InChIKey is YTYODSSWTLTKMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H31F3N10O/c1-15-14-40-12-11-37(15)20-13-18(33-25(34-20)38-19-5-4-8-32-23(19)35-24(38)30-3)21-16(2)36-39(22(21)26(27,28)29)17-6-9-31-10-7-17/h4-5,8,13,15,17,31H,6-7,9-12,14H2,1-3H3,(H,30,32,35)/t15-/m1/s1.
What are the key properties of N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine?
N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine has a molecular weight of 556.60 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 155376172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).