4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

C16H20F2N6O — CID 91045328

IUPAC4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
SMILESCN[C@@H]1CCN(c2cc(Nc3ccc(F)c(OC)c3F)nc(N)n2)C1
InChIInChI=1S/C16H20F2N6O/c1-20-9-5-6-24(8-9)13-7-12(22-16(19)23-13)21-11-4-3-10(17)15(25-2)14(11)18/h3-4,7,9,20H,5-6,8H2,1-2H3,(H3,19,21,22,23)/t9-/m1/s1
InChIKeyRCNMABQJIIBNHW-SECBINFHSA-N
MW350.37 g/mol
LogP1.89
Rot. Bonds5

About 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 91045328) has the molecular formula C16H20F2N6O and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
PubChem CID91045328
Molecular FormulaC16H20F2N6O
Molecular Weight350.37 g/mol
Exact Mass350.17
IUPAC Name4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
SMILESCN[C@@H]1CCN(c2cc(Nc3ccc(F)c(OC)c3F)nc(N)n2)C1
InChIInChI=1S/C16H20F2N6O/c1-20-9-5-6-24(8-9)13-7-12(22-16(19)23-13)21-11-4-3-10(17)15(25-2)14(11)18/h3-4,7,9,20H,5-6,8H2,1-2H3,(H3,19,21,22,23)/t9-/m1/s1
InChIKeyRCNMABQJIIBNHW-SECBINFHSA-N
XLogP1.89
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine (CID 91045328) is 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine is CN[C@@H]1CCN(c2cc(Nc3ccc(F)c(OC)c3F)nc(N)n2)C1.
What is the InChIKey of 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is RCNMABQJIIBNHW-SECBINFHSA-N. The full InChI is InChI=1S/C16H20F2N6O/c1-20-9-5-6-24(8-9)13-7-12(22-16(19)23-13)21-11-4-3-10(17)15(25-2)14(11)18/h3-4,7,9,20H,5-6,8H2,1-2H3,(H3,19,21,22,23)/t9-/m1/s1.
What are the key properties of 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine?
4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 350.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-difluoro-3-methoxyphenyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91045328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).