(E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide

C18H29N7O2 — CID 142878034

IUPAC(E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide
SMILESC=C(N1CCNCC1)N(CC#CC)/C(C(=O)NC)=C(\N)NC1CCNC1=O
InChIInChI=1S/C18H29N7O2/c1-4-5-10-25(13(2)24-11-8-21-9-12-24)15(18(27)20-3)16(19)23-14-6-7-22-17(14)26/h14,21,23H,2,6-12,19H2,1,3H3,(H,20,27)(H,22,26)/b16-15+
InChIKeyVILUZWJKKCUAQV-FOCLMDBBSA-N
MW375.48 g/mol
LogP-1.96
Rot. Bonds7

About (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide

(E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide (PubChem CID 142878034) has the molecular formula C18H29N7O2 and a molecular weight of 375.48 g/mol. Its IUPAC name is (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide
PubChem CID142878034
Molecular FormulaC18H29N7O2
Molecular Weight375.48 g/mol
Exact Mass375.24
IUPAC Name(E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide
SMILESC=C(N1CCNCC1)N(CC#CC)/C(C(=O)NC)=C(\N)NC1CCNC1=O
InChIInChI=1S/C18H29N7O2/c1-4-5-10-25(13(2)24-11-8-21-9-12-24)15(18(27)20-3)16(19)23-14-6-7-22-17(14)26/h14,21,23H,2,6-12,19H2,1,3H3,(H,20,27)(H,22,26)/b16-15+
InChIKeyVILUZWJKKCUAQV-FOCLMDBBSA-N
XLogP-1.96
TPSA114.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide?
The IUPAC name of (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide (CID 142878034) is (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide?
The canonical SMILES for (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide is C=C(N1CCNCC1)N(CC#CC)/C(C(=O)NC)=C(\N)NC1CCNC1=O.
What is the InChIKey of (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide?
The InChIKey is VILUZWJKKCUAQV-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H29N7O2/c1-4-5-10-25(13(2)24-11-8-21-9-12-24)15(18(27)20-3)16(19)23-14-6-7-22-17(14)26/h14,21,23H,2,6-12,19H2,1,3H3,(H,20,27)(H,22,26)/b16-15+.
What are the key properties of (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide?
(E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide has a molecular weight of 375.48 g/mol, XLogP of -1.96, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide is sourced from PubChem (CID 142878034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).