4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine

C29H37FN6O3S — CID 59274711

IUPAC4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCCC(CNCC5CCOCC5)C4)cc3)n2)ccc1F
InChIInChI=1S/C29H37FN6O3S/c1-21-17-25(6-9-27(21)30)33-28-10-13-32-29(35-28)34-24-4-7-26(8-5-24)40(37,38)36-14-2-3-23(20-36)19-31-18-22-11-15-39-16-12-22/h4-10,13,17,22-23,31H,2-3,11-12,14-16,18-20H2,1H3,(H2,32,33,34,35)
InChIKeySNQNFZUYFYPXJN-UHFFFAOYSA-N
MW568.72 g/mol
LogP4.83
Rot. Bonds10

About 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine

4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 59274711) has the molecular formula C29H37FN6O3S and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
PubChem CID59274711
Molecular FormulaC29H37FN6O3S
Molecular Weight568.72 g/mol
Exact Mass568.26
IUPAC Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCCC(CNCC5CCOCC5)C4)cc3)n2)ccc1F
InChIInChI=1S/C29H37FN6O3S/c1-21-17-25(6-9-27(21)30)33-28-10-13-32-29(35-28)34-24-4-7-26(8-5-24)40(37,38)36-14-2-3-23(20-36)19-31-18-22-11-15-39-16-12-22/h4-10,13,17,22-23,31H,2-3,11-12,14-16,18-20H2,1H3,(H2,32,33,34,35)
InChIKeySNQNFZUYFYPXJN-UHFFFAOYSA-N
XLogP4.83
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine (CID 59274711) is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCCC(CNCC5CCOCC5)C4)cc3)n2)ccc1F.
What is the InChIKey of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The InChIKey is SNQNFZUYFYPXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3S/c1-21-17-25(6-9-27(21)30)33-28-10-13-32-29(35-28)34-24-4-7-26(8-5-24)40(37,38)36-14-2-3-23(20-36)19-31-18-22-11-15-39-16-12-22/h4-10,13,17,22-23,31H,2-3,11-12,14-16,18-20H2,1H3,(H2,32,33,34,35).
What are the key properties of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 568.72 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[(oxan-4-ylmethylamino)methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59274711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).