N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine

C24H30F2N8O — CID 155001355

IUPACN-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCn1nccc1-c1nc(Nc2cc(C(N)(F)F)ccn2)cc(C2CCN(CC3CCOCC3)C2)n1
InChIInChI=1S/C24H30F2N8O/c1-33-20(3-8-29-33)23-30-19(17-4-9-34(15-17)14-16-5-10-35-11-6-16)13-22(32-23)31-21-12-18(2-7-28-21)24(25,26)27/h2-3,7-8,12-13,16-17H,4-6,9-11,14-15,27H2,1H3,(H,28,30,31,32)
InChIKeyOYDVSJDARJPWLN-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.24
Rot. Bonds7

About N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine

N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 155001355) has the molecular formula C24H30F2N8O and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID155001355
Molecular FormulaC24H30F2N8O
Molecular Weight484.56 g/mol
Exact Mass484.25
IUPAC NameN-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCn1nccc1-c1nc(Nc2cc(C(N)(F)F)ccn2)cc(C2CCN(CC3CCOCC3)C2)n1
InChIInChI=1S/C24H30F2N8O/c1-33-20(3-8-29-33)23-30-19(17-4-9-34(15-17)14-16-5-10-35-11-6-16)13-22(32-23)31-21-12-18(2-7-28-21)24(25,26)27/h2-3,7-8,12-13,16-17H,4-6,9-11,14-15,27H2,1H3,(H,28,30,31,32)
InChIKeyOYDVSJDARJPWLN-UHFFFAOYSA-N
XLogP3.24
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidine
CID 110103697
2-(2-oxa-5-azabicyclo[2.2.1]hept-3-en-5-yl)-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 134170533
2-[(3R)-3-fluorocyclopentyl]-6-(1-methylpiperidin-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 134434319
2-(3,3-dimethylazetidin-1-yl)-6-[1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 123767414
2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 148939649
4-[(3R)-1-(oxan-4-ylmethyl)piperidin-3-yl]pyrimidine
CID 124946485
4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 90032623
1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 155001360
4-methyl-N-[[(3R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 95139063
6-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]-2-methyl-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 86342130
4-[1-(oxetan-3-yl)piperidin-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 90067501
1-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrazole
CID 126946622

Frequently Asked Questions

What is the IUPAC name of N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine (CID 155001355) is N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine is Cn1nccc1-c1nc(Nc2cc(C(N)(F)F)ccn2)cc(C2CCN(CC3CCOCC3)C2)n1.
What is the InChIKey of N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is OYDVSJDARJPWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N8O/c1-33-20(3-8-29-33)23-30-19(17-4-9-34(15-17)14-16-5-10-35-11-6-16)13-22(32-23)31-21-12-18(2-7-28-21)24(25,26)27/h2-3,7-8,12-13,16-17H,4-6,9-11,14-15,27H2,1H3,(H,28,30,31,32).
What are the key properties of N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine?
N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 484.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 155001355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).