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

C28H28N8O4 — CID 170967458

IUPAC6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
SMILESC#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)c3ccc(C(=O)C(C)=O)cc3)CC2)n1
InChIInChI=1S/C28H28N8O4/c1-3-10-29-26(39)22-16-23(31-24-15-21(33-34-24)18-4-5-18)32-28(30-22)36-13-11-35(12-14-36)27(40)20-8-6-19(7-9-20)25(38)17(2)37/h1,6-9,15-16,18H,4-5,10-14H2,2H3,(H,29,39)(H2,30,31,32,33,34)
InChIKeyAPALPFWJIFDZOP-UHFFFAOYSA-N
MW540.58 g/mol
LogP1.92
Rot. Bonds9

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

6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide (PubChem CID 170967458) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
PubChem CID170967458
Molecular FormulaC28H28N8O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
SMILESC#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)c3ccc(C(=O)C(C)=O)cc3)CC2)n1
InChIInChI=1S/C28H28N8O4/c1-3-10-29-26(39)22-16-23(31-24-15-21(33-34-24)18-4-5-18)32-28(30-22)36-13-11-35(12-14-36)27(40)20-8-6-19(7-9-20)25(38)17(2)37/h1,6-9,15-16,18H,4-5,10-14H2,2H3,(H,29,39)(H2,30,31,32,33,34)
InChIKeyAPALPFWJIFDZOP-UHFFFAOYSA-N
XLogP1.92
TPSA153.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide with MolForge

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Related Compounds

tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167154891
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
CID 163203727
methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165002851
methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165050836
phenyl-[4-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95815306
1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone
CID 134816427
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 122525743
(3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid
CID 123519571
tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine
CID 164962703
N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]piperidin-4-yl]acetamide
CID 68842046
[5-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 59758000
4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methyl-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 170982452

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide (CID 170967458) is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]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-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide is C#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)c3ccc(C(=O)C(C)=O)cc3)CC2)n1.
What is the InChIKey of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?
The InChIKey is APALPFWJIFDZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O4/c1-3-10-29-26(39)22-16-23(31-24-15-21(33-34-24)18-4-5-18)32-28(30-22)36-13-11-35(12-14-36)27(40)20-8-6-19(7-9-20)25(38)17(2)37/h1,6-9,15-16,18H,4-5,10-14H2,2H3,(H,29,39)(H2,30,31,32,33,34).
What are the key properties of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide has a molecular weight of 540.58 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 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-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide is sourced from PubChem (CID 170967458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).