6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide

C26H28N8O3 — CID 163203722

IUPAC6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
SMILESC#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(C=O)c(O)c3)CC2)n1
InChIInChI=1S/C26H28N8O3/c1-2-7-27-25(37)21-14-23(29-24-13-20(31-32-24)18-5-6-18)30-26(28-21)34-10-8-33(9-11-34)15-17-3-4-19(16-35)22(36)12-17/h1,3-4,12-14,16,18,36H,5-11,15H2,(H,27,37)(H2,28,29,30,31,32)
InChIKeyLPZMSLCWDUYQED-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.02
Rot. Bonds9

About 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide

6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide (PubChem CID 163203722) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
PubChem CID163203722
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
SMILESC#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(C=O)c(O)c3)CC2)n1
InChIInChI=1S/C26H28N8O3/c1-2-7-27-25(37)21-14-23(29-24-13-20(31-32-24)18-5-6-18)30-26(28-21)34-10-8-33(9-11-34)15-17-3-4-19(16-35)22(36)12-17/h1,3-4,12-14,16,18,36H,5-11,15H2,(H,27,37)(H2,28,29,30,31,32)
InChIKeyLPZMSLCWDUYQED-UHFFFAOYSA-N
XLogP2.02
TPSA139.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide (CID 163203722) is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide is C#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(C=O)c(O)c3)CC2)n1.
What is the InChIKey of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?
The InChIKey is LPZMSLCWDUYQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-2-7-27-25(37)21-14-23(29-24-13-20(31-32-24)18-5-6-18)30-26(28-21)34-10-8-33(9-11-34)15-17-3-4-19(16-35)22(36)12-17/h1,3-4,12-14,16,18,36H,5-11,15H2,(H,27,37)(H2,28,29,30,31,32).
What are the key properties of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-formyl-3-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide is sourced from PubChem (CID 163203722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).