[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium

C20H27ClF2N7O+ — CID 163434925

IUPAC[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium
SMILESC[NH2+]c1c(N(N)Cc2ccccc2Cl)nc(NC2(C)COC2)nc1N1CCC(F)(F)C1
InChIInChI=1S/C20H26ClF2N7O/c1-19(11-31-12-19)28-18-26-16(29-8-7-20(22,23)10-29)15(25-2)17(27-18)30(24)9-13-5-3-4-6-14(13)21/h3-6,25H,7-12,24H2,1-2H3,(H,26,27,28)/p+1
InChIKeyATQPUZZOVBTFSH-UHFFFAOYSA-O
MW454.93 g/mol
LogP1.88
Rot. Bonds7

About [4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium

[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium (PubChem CID 163434925) has the molecular formula C20H27ClF2N7O+ and a molecular weight of 454.93 g/mol. Its IUPAC name is [4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium.

Molecular Properties

Compound Name[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium
PubChem CID163434925
Molecular FormulaC20H27ClF2N7O+
Molecular Weight454.93 g/mol
Exact Mass454.19
IUPAC Name[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium
SMILESC[NH2+]c1c(N(N)Cc2ccccc2Cl)nc(NC2(C)COC2)nc1N1CCC(F)(F)C1
InChIInChI=1S/C20H26ClF2N7O/c1-19(11-31-12-19)28-18-26-16(29-8-7-20(22,23)10-29)15(25-2)17(27-18)30(24)9-13-5-3-4-6-14(13)21/h3-6,25H,7-12,24H2,1-2H3,(H,26,27,28)/p+1
InChIKeyATQPUZZOVBTFSH-UHFFFAOYSA-O
XLogP1.88
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 51.88
H-Bond Donors ≤ 53
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-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
CID 147423998
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine
CID 144802519
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
CID 144802580
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
4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
CID 144802563
[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
CID 145421188
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol
CID 137381107
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
4-[(2-chlorophenyl)methyl-(methylamino)amino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-5-amine
CID 144802586
3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine
CID 162571659
4-[amino-[(2-chlorophenyl)methyl]amino]-2-tert-butyl-6-(2-methylpyrazol-3-yl)pyrimidin-5-amine
CID 137382596

Frequently Asked Questions

What is the IUPAC name of [4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium?
The IUPAC name of [4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium (CID 163434925) is [4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium.
What is the SMILES notation for [4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium?
The canonical SMILES for [4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium is C[NH2+]c1c(N(N)Cc2ccccc2Cl)nc(NC2(C)COC2)nc1N1CCC(F)(F)C1.
What is the InChIKey of [4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium?
The InChIKey is ATQPUZZOVBTFSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26ClF2N7O/c1-19(11-31-12-19)28-18-26-16(29-8-7-20(22,23)10-29)15(25-2)17(27-18)30(24)9-13-5-3-4-6-14(13)21/h3-6,25H,7-12,24H2,1-2H3,(H,26,27,28)/p+1.
What are the key properties of [4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium?
[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium has a molecular weight of 454.93 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 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-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium is sourced from PubChem (CID 163434925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).