[(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine

C22H34F2N10O — CID 160729314

IUPAC[(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(N2CCCC(F)(F)C2)nc(N)n1.Nc1nc(NC2CC2)cc(N2CCC[C@H]2CO)n1
InChIInChI=1S/C12H19N5O.C10H15F2N5/c13-12-15-10(14-8-3-4-8)6-11(16-12)17-5-1-2-9(17)7-18;1-14-7-5-8(16-9(13)15-7)17-4-2-3-10(11,12)6-17/h6,8-9,18H,1-5,7H2,(H3,13,14,15,16);5H,2-4,6H2,1H3,(H3,13,14,15,16)/t9-;/m0./s1
InChIKeyRUCUOSCEMBZLJM-FVGYRXGTSA-N
MW492.58 g/mol
LogP1.93
Rot. Bonds6

About [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine

[(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 160729314) has the molecular formula C22H34F2N10O and a molecular weight of 492.58 g/mol. Its IUPAC name is [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name[(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID160729314
Molecular FormulaC22H34F2N10O
Molecular Weight492.58 g/mol
Exact Mass492.29
IUPAC Name[(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(N2CCCC(F)(F)C2)nc(N)n1.Nc1nc(NC2CC2)cc(N2CCC[C@H]2CO)n1
InChIInChI=1S/C12H19N5O.C10H15F2N5/c13-12-15-10(14-8-3-4-8)6-11(16-12)17-5-1-2-9(17)7-18;1-14-7-5-8(16-9(13)15-7)17-4-2-3-10(11,12)6-17/h6,8-9,18H,1-5,7H2,(H3,13,14,15,16);5H,2-4,6H2,1H3,(H3,13,14,15,16)/t9-;/m0./s1
InChIKeyRUCUOSCEMBZLJM-FVGYRXGTSA-N
XLogP1.93
TPSA154.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

[1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
CID 122456401
[(3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 161802835
[1-[6-(Ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-2-yl]methanol
CID 106771021
[1-[6-(Methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-2-yl]methanol
CID 106771022
[1-[6-(Ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 106771024
[1-[6-(Propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 106771025
[1-[6-(Methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 106771026
[1-[6-(Ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylpyrrolidin-2-yl]methanol
CID 106773345
[3-Methyl-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 106773347
[1-[6-Amino-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 113875603
[1-[6-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133486679
[1-[6-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]piperidin-2-yl]methanol
CID 133535650

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine (CID 160729314) is [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine is CNc1cc(N2CCCC(F)(F)C2)nc(N)n1.Nc1nc(NC2CC2)cc(N2CCC[C@H]2CO)n1.
What is the InChIKey of [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is RUCUOSCEMBZLJM-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H19N5O.C10H15F2N5/c13-12-15-10(14-8-3-4-8)6-11(16-12)17-5-1-2-9(17)7-18;1-14-7-5-8(16-9(13)15-7)17-4-2-3-10(11,12)6-17/h6,8-9,18H,1-5,7H2,(H3,13,14,15,16);5H,2-4,6H2,1H3,(H3,13,14,15,16)/t9-;/m0./s1.
What are the key properties of [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?
[(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 492.58 g/mol, XLogP of 1.93, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 160729314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).