2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine

C17H24F2N8 — CID 144695855

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCc2cnnn2C)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C17H24F2N8/c1-16(2,3)15-23-13(21-8-11-9-22-25-26(11)4)12(7-20)14(24-15)27-6-5-17(18,19)10-27/h7,9,20H,5-6,8,10H2,1-4H3,(H,21,23,24)/b20-7+
InChIKeyROFGFJPKDCUONR-IFRROFPPSA-N
MW378.43 g/mol
LogP2.36
Rot. Bonds5

About 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine (PubChem CID 144695855) has the molecular formula C17H24F2N8 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine
PubChem CID144695855
Molecular FormulaC17H24F2N8
Molecular Weight378.43 g/mol
Exact Mass378.21
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCc2cnnn2C)nc(C(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C17H24F2N8/c1-16(2,3)15-23-13(21-8-11-9-22-25-26(11)4)12(7-20)14(24-15)27-6-5-17(18,19)10-27/h7,9,20H,5-6,8,10H2,1-4H3,(H,21,23,24)/b20-7+
InChIKeyROFGFJPKDCUONR-IFRROFPPSA-N
XLogP2.36
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N-[1-[2-(1,4-dimethylimidazol-2-yl)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190592
2-N-[1-[2-(1,5-dimethylimidazol-2-yl)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190593
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methyl-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 89650296
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methyl-4-N-[[(3R)-pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 89650776
3-[(3R)-3-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 89651059
3-[3-[[[2-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 89651061
2-[(2S,4S)-4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile
CID 89651202
(R)-N2-(1-(2,2-difluoroethyl)-1H-pyrazol-4-yl)-5-methyl-N4-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine
CID 89651325
3-[(2S,4S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
CID 89651439
3-[(2R)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 117773070
3-[2-[[[2-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 117774005
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine
CID 123352845

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine (CID 144695855) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine is [H]/N=C/c1c(NCc2cnnn2C)nc(C(C)(C)C)nc1N1CCC(F)(F)C1.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine?
The InChIKey is ROFGFJPKDCUONR-IFRROFPPSA-N. The full InChI is InChI=1S/C17H24F2N8/c1-16(2,3)15-23-13(21-8-11-9-22-25-26(11)4)12(7-20)14(24-15)27-6-5-17(18,19)10-27/h7,9,20H,5-6,8,10H2,1-4H3,(H,21,23,24)/b20-7+.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine has a molecular weight of 378.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 144695855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).