N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

C24H30N8OS — CID 10050768

IUPACN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C24H30N8OS/c1-3-23(33)25-17-6-8-18(9-7-17)34-24-27-20(26-21-14-19(29-30-21)16-4-5-16)15-22(28-24)32-12-10-31(2)11-13-32/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,25,33)(H2,26,27,28,29,30)
InChIKeyTWQYVZXVVYYIGT-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.07
Rot. Bonds8

About N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 10050768) has the molecular formula C24H30N8OS and a molecular weight of 478.63 g/mol. Its IUPAC name is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID10050768
Molecular FormulaC24H30N8OS
Molecular Weight478.63 g/mol
Exact Mass478.23
IUPAC NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C24H30N8OS/c1-3-23(33)25-17-6-8-18(9-7-17)34-24-27-20(26-21-14-19(29-30-21)16-4-5-16)15-22(28-24)32-12-10-31(2)11-13-32/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,25,33)(H2,26,27,28,29,30)
InChIKeyTWQYVZXVVYYIGT-UHFFFAOYSA-N
XLogP4.07
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 10050768) is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is TWQYVZXVVYYIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8OS/c1-3-23(33)25-17-6-8-18(9-7-17)34-24-27-20(26-21-14-19(29-30-21)16-4-5-16)15-22(28-24)32-12-10-31(2)11-13-32/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,25,33)(H2,26,27,28,29,30).
What are the key properties of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 478.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10050768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).