N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C22H26N8OS — CID 10321534

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCNCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C22H26N8OS/c1-14-12-19(29-28-14)25-18-13-20(30-10-8-23-9-11-30)27-22(26-18)32-17-6-4-16(5-7-17)24-21(31)15-2-3-15/h4-7,12-13,15,23H,2-3,8-11H2,1H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyBMPDSCNEIPYGDD-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.16
Rot. Bonds7

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10321534) has the molecular formula C22H26N8OS and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10321534
Molecular FormulaC22H26N8OS
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCNCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C22H26N8OS/c1-14-12-19(29-28-14)25-18-13-20(30-10-8-23-9-11-30)27-22(26-18)32-17-6-4-16(5-7-17)24-21(31)15-2-3-15/h4-7,12-13,15,23H,2-3,8-11H2,1H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyBMPDSCNEIPYGDD-UHFFFAOYSA-N
XLogP3.16
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10321534) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(N3CCNCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is BMPDSCNEIPYGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8OS/c1-14-12-19(29-28-14)25-18-13-20(30-10-8-23-9-11-30)27-22(26-18)32-17-6-4-16(5-7-17)24-21(31)15-2-3-15/h4-7,12-13,15,23H,2-3,8-11H2,1H3,(H,24,31)(H2,25,26,27,28,29).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 450.57 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10321534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).