1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol

C18H24ClF2N6OS+ — CID 144802567

IUPAC1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol
SMILESCC(O)CSc1nc(N(N)Cc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)[nH+]1
InChIInChI=1S/C18H23ClF2N6OS/c1-11(28)9-29-17-24-15(26-7-6-18(20,21)10-26)14(22)16(25-17)27(23)8-12-4-2-3-5-13(12)19/h2-5,11,28H,6-10,22-23H2,1H3/p+1
InChIKeyHEMLWOSGWWSQDQ-UHFFFAOYSA-O
MW445.95 g/mol
LogP2.33
Rot. Bonds7

About 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol

1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol (PubChem CID 144802567) has the molecular formula C18H24ClF2N6OS+ and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol
PubChem CID144802567
Molecular FormulaC18H24ClF2N6OS+
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Name1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol
SMILESCC(O)CSc1nc(N(N)Cc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)[nH+]1
InChIInChI=1S/C18H23ClF2N6OS/c1-11(28)9-29-17-24-15(26-7-6-18(20,21)10-26)14(22)16(25-17)27(23)8-12-4-2-3-5-13(12)19/h2-5,11,28H,6-10,22-23H2,1H3/p+1
InChIKeyHEMLWOSGWWSQDQ-UHFFFAOYSA-O
XLogP2.33
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.33
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'}

Analyze 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[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-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
CID 144802563
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]-2-tert-butyl-6-(2-methylpyrazol-3-yl)pyrimidin-5-amine
CID 137382596
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
(2R)-1-[(2-chlorophenyl)methyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 756925
(2S)-1-[(2-chlorophenyl)methyl-[(2S)-2-hydroxypropyl]amino]propan-2-ol
CID 756928
3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine
CID 162571659
1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349638

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol?
The IUPAC name of 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) is 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol is CC(O)CSc1nc(N(N)Cc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)[nH+]1.
What is the InChIKey of 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol?
The InChIKey is HEMLWOSGWWSQDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23ClF2N6OS/c1-11(28)9-29-17-24-15(26-7-6-18(20,21)10-26)14(22)16(25-17)27(23)8-12-4-2-3-5-13(12)19/h2-5,11,28H,6-10,22-23H2,1H3/p+1.
What are the key properties of 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol?
1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol has a molecular weight of 445.95 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol is sourced from PubChem (CID 144802567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).