4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine

C34H38F2N6S — CID 143736170

IUPAC4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccc(SN4CCC(Cc5cccc(CN6CCCCC6)c5)CC4)cc3)n2)cc1F
InChIInChI=1S/C34H38F2N6S/c35-31-12-9-29(23-32(31)36)38-33-13-16-37-34(40-33)39-28-7-10-30(11-8-28)43-42-19-14-25(15-20-42)21-26-5-4-6-27(22-26)24-41-17-2-1-3-18-41/h4-13,16,22-23,25H,1-3,14-15,17-21,24H2,(H2,37,38,39,40)
InChIKeyAIDPBSKDLKLZQQ-UHFFFAOYSA-N
MW600.78 g/mol
LogP8.19
Rot. Bonds10

About 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine

4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine (PubChem CID 143736170) has the molecular formula C34H38F2N6S and a molecular weight of 600.78 g/mol. Its IUPAC name is 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine
PubChem CID143736170
Molecular FormulaC34H38F2N6S
Molecular Weight600.78 g/mol
Exact Mass600.28
IUPAC Name4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccc(SN4CCC(Cc5cccc(CN6CCCCC6)c5)CC4)cc3)n2)cc1F
InChIInChI=1S/C34H38F2N6S/c35-31-12-9-29(23-32(31)36)38-33-13-16-37-34(40-33)39-28-7-10-30(11-8-28)43-42-19-14-25(15-20-42)21-26-5-4-6-27(22-26)24-41-17-2-1-3-18-41/h4-13,16,22-23,25H,1-3,14-15,17-21,24H2,(H2,37,38,39,40)
InChIKeyAIDPBSKDLKLZQQ-UHFFFAOYSA-N
XLogP8.19
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide
CID 143736262
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274695
2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine
CID 143799129
4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 18327482
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
N-(3,4-difluorophenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883986
2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile
CID 25007119
2-N-(3,4-difluorophenyl)-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889271
4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide
CID 87742117
N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 69118113
2-[1-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]ethanol
CID 59823282
4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide
CID 59828349

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine (CID 143736170) is 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine is Fc1ccc(Nc2ccnc(Nc3ccc(SN4CCC(Cc5cccc(CN6CCCCC6)c5)CC4)cc3)n2)cc1F.
What is the InChIKey of 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine?
The InChIKey is AIDPBSKDLKLZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6S/c35-31-12-9-29(23-32(31)36)38-33-13-16-37-34(40-33)39-28-7-10-30(11-8-28)43-42-19-14-25(15-20-42)21-26-5-4-6-27(22-26)24-41-17-2-1-3-18-41/h4-13,16,22-23,25H,1-3,14-15,17-21,24H2,(H2,37,38,39,40).
What are the key properties of 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine?
4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine has a molecular weight of 600.78 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-difluorophenyl)-2-N-[4-[4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-1-yl]sulfanylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143736170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).