N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C24H30N8O2S — CID 10097272

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(NCCN3CCOCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H30N8O2S/c1-16-14-22(31-30-16)27-21-15-20(25-8-9-32-10-12-34-13-11-32)28-24(29-21)35-19-6-4-18(5-7-19)26-23(33)17-2-3-17/h4-7,14-15,17H,2-3,8-13H2,1H3,(H,26,33)(H3,25,27,28,29,30,31)
InChIKeyDBHYTOKIUXZXCZ-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.50
Rot. Bonds10

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10097272) has the molecular formula C24H30N8O2S and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10097272
Molecular FormulaC24H30N8O2S
Molecular Weight494.63 g/mol
Exact Mass494.22
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(NCCN3CCOCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H30N8O2S/c1-16-14-22(31-30-16)27-21-15-20(25-8-9-32-10-12-34-13-11-32)28-24(29-21)35-19-6-4-18(5-7-19)26-23(33)17-2-3-17/h4-7,14-15,17H,2-3,8-13H2,1H3,(H,26,33)(H3,25,27,28,29,30,31)
InChIKeyDBHYTOKIUXZXCZ-UHFFFAOYSA-N
XLogP3.50
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10097272) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(NCCN3CCOCC3)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-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is DBHYTOKIUXZXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2S/c1-16-14-22(31-30-16)27-21-15-20(25-8-9-32-10-12-34-13-11-32)28-24(29-21)35-19-6-4-18(5-7-19)26-23(33)17-2-3-17/h4-7,14-15,17H,2-3,8-13H2,1H3,(H,26,33)(H3,25,27,28,29,30,31).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 494.63 g/mol, XLogP of 3.50, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10097272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).