(E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one

C23H22ClN7O — CID 37131928

IUPAC(E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one
SMILESNc1nc(CN2CCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)nc2ccccc12
InChIInChI=1S/C23H22ClN7O/c24-22-18(31-10-4-3-7-20(31)28-22)8-9-21(32)30-13-11-29(12-14-30)15-19-26-17-6-2-1-5-16(17)23(25)27-19/h1-10H,11-15H2,(H2,25,26,27)/b9-8+
InChIKeySEIAFVDTILVOFB-CMDGGOBGSA-N
MW447.93 g/mol
LogP2.87
Rot. Bonds4

About (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one

(E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one (PubChem CID 37131928) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one
PubChem CID37131928
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name(E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one
SMILESNc1nc(CN2CCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)nc2ccccc12
InChIInChI=1S/C23H22ClN7O/c24-22-18(31-10-4-3-7-20(31)28-22)8-9-21(32)30-13-11-29(12-14-30)15-19-26-17-6-2-1-5-16(17)23(25)27-19/h1-10H,11-15H2,(H2,25,26,27)/b9-8+
InChIKeySEIAFVDTILVOFB-CMDGGOBGSA-N
XLogP2.87
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one (CID 37131928) is (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one is Nc1nc(CN2CCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)nc2ccccc12.
What is the InChIKey of (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one?
The InChIKey is SEIAFVDTILVOFB-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H22ClN7O/c24-22-18(31-10-4-3-7-20(31)28-22)8-9-21(32)30-13-11-29(12-14-30)15-19-26-17-6-2-1-5-16(17)23(25)27-19/h1-10H,11-15H2,(H2,25,26,27)/b9-8+.
What are the key properties of (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one?
(E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one has a molecular weight of 447.93 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 37131928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).