4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine

C25H34N8S — CID 143459413

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine
SMILESCNc1ccc(Sc2nc(NCC(C)N3CCCCC3)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C25H34N8S/c1-17(33-12-4-3-5-13-33)16-27-22-15-23(28-24-14-21(31-32-24)18-6-7-18)30-25(29-22)34-20-10-8-19(26-2)9-11-20/h8-11,14-15,17-18,26H,3-7,12-13,16H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyVMABITNQVGEJQV-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.30
Rot. Bonds10

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine (PubChem CID 143459413) has the molecular formula C25H34N8S and a molecular weight of 478.67 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine
PubChem CID143459413
Molecular FormulaC25H34N8S
Molecular Weight478.67 g/mol
Exact Mass478.26
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine
SMILESCNc1ccc(Sc2nc(NCC(C)N3CCCCC3)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C25H34N8S/c1-17(33-12-4-3-5-13-33)16-27-22-15-23(28-24-14-21(31-32-24)18-6-7-18)30-25(29-22)34-20-10-8-19(26-2)9-11-20/h8-11,14-15,17-18,26H,3-7,12-13,16H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyVMABITNQVGEJQV-UHFFFAOYSA-N
XLogP5.30
TPSA93.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
CID 143459404
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10481248
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 23545851
N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
CID 138644146
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769
6-N-ethyl-4-N-(2-piperidin-1-ylpropyl)pyrimidine-2,4,6-triamine
CID 80819636
N-[4-[4-(4-tert-butyl-4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 160723480
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylprop-2-enyl)-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
CID 143702344
[4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol
CID 143459367
cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide
CID 143830608
6-(4-aminophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 20604298
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile
CID 23624249

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine (CID 143459413) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine is CNc1ccc(Sc2nc(NCC(C)N3CCCCC3)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine?
The InChIKey is VMABITNQVGEJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8S/c1-17(33-12-4-3-5-13-33)16-27-22-15-23(28-24-14-21(31-32-24)18-6-7-18)30-25(29-22)34-20-10-8-19(26-2)9-11-20/h8-11,14-15,17-18,26H,3-7,12-13,16H2,1-2H3,(H3,27,28,29,30,31,32).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine has a molecular weight of 478.67 g/mol, XLogP of 5.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(methylamino)phenyl]sulfanyl-6-N-(2-piperidin-1-ylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 143459413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).