4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine

C18H20ClF5N6O — CID 144802580

IUPAC4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
SMILESCC(Oc1nc(N(N)Cc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C18H20ClF5N6O/c1-10(18(22,23)24)31-16-27-14(29-7-6-17(20,21)9-29)13(25)15(28-16)30(26)8-11-4-2-3-5-12(11)19/h2-5,10H,6-9,25-26H2,1H3
InChIKeySAOVPVNUHQSMHJ-UHFFFAOYSA-N
MW466.84 g/mol
LogP3.77
Rot. Bonds6

About 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine

4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine (PubChem CID 144802580) has the molecular formula C18H20ClF5N6O and a molecular weight of 466.84 g/mol. Its IUPAC name is 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine.

Molecular Properties

Compound Name4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
PubChem CID144802580
Molecular FormulaC18H20ClF5N6O
Molecular Weight466.84 g/mol
Exact Mass466.13
IUPAC Name4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
SMILESCC(Oc1nc(N(N)Cc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C18H20ClF5N6O/c1-10(18(22,23)24)31-16-27-14(29-7-6-17(20,21)9-29)13(25)15(28-16)30(26)8-11-4-2-3-5-12(11)19/h2-5,10H,6-9,25-26H2,1H3
InChIKeySAOVPVNUHQSMHJ-UHFFFAOYSA-N
XLogP3.77
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.84
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
CID 144802563
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine
CID 144802519
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
CID 163911114
1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol
CID 144802567
[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
CID 145421188
[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium
CID 163434925
4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
CID 147423998
6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123468549
4-[amino-[(2-chlorophenyl)methyl]amino]-2-[difluoro(phenyl)methyl]-6-[3-(methyldisulfanyl)pyrrolidin-1-yl]pyrimidin-5-amine
CID 145421164
7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine
CID 121401559
N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 123574205

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine?
The IUPAC name of 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine (CID 144802580) is 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine.
What is the SMILES notation for 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine?
The canonical SMILES for 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine is CC(Oc1nc(N(N)Cc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F.
What is the InChIKey of 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine?
The InChIKey is SAOVPVNUHQSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF5N6O/c1-10(18(22,23)24)31-16-27-14(29-7-6-17(20,21)9-29)13(25)15(28-16)30(26)8-11-4-2-3-5-12(11)19/h2-5,10H,6-9,25-26H2,1H3.
What are the key properties of 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine?
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine has a molecular weight of 466.84 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine is sourced from PubChem (CID 144802580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).