3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one

C39H37ClN8O4 — CID 118037763

IUPAC3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one
SMILESCN1CCC(N(C)c2ccc3cc(-c4cn5cccnc5n4)c(=O)oc3c2)C1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccnc(Cl)c1
InChIInChI=1S/C21H21N5O2.C18H16ClN3O2/c1-24-9-6-16(12-24)25(2)15-5-4-14-10-17(20(27)28-19(14)11-15)18-13-26-8-3-7-22-21(26)23-18;19-17-10-12(3-4-21-17)15-9-13-1-2-14(11-16(13)24-18(15)23)22-7-5-20-6-8-22/h3-5,7-8,10-11,13,16H,6,9,12H2,1-2H3;1-4,9-11,20H,5-8H2
InChIKeyMATOANVFQQRLEQ-UHFFFAOYSA-N
MW717.23 g/mol
LogP5.56
Rot. Bonds5

About 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one

3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one (PubChem CID 118037763) has the molecular formula C39H37ClN8O4 and a molecular weight of 717.23 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one
PubChem CID118037763
Molecular FormulaC39H37ClN8O4
Molecular Weight717.23 g/mol
Exact Mass716.26
IUPAC Name3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one
SMILESCN1CCC(N(C)c2ccc3cc(-c4cn5cccnc5n4)c(=O)oc3c2)C1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccnc(Cl)c1
InChIInChI=1S/C21H21N5O2.C18H16ClN3O2/c1-24-9-6-16(12-24)25(2)15-5-4-14-10-17(20(27)28-19(14)11-15)18-13-26-8-3-7-22-21(26)23-18;19-17-10-12(3-4-21-17)15-9-13-1-2-14(11-16(13)24-18(15)23)22-7-5-20-6-8-22/h3-5,7-8,10-11,13,16H,6,9,12H2,1-2H3;1-4,9-11,20H,5-8H2
InChIKeyMATOANVFQQRLEQ-UHFFFAOYSA-N
XLogP5.56
TPSA125.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.23
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one (CID 118037763) is 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one is CN1CCC(N(C)c2ccc3cc(-c4cn5cccnc5n4)c(=O)oc3c2)C1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccnc(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one?
The InChIKey is MATOANVFQQRLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.C18H16ClN3O2/c1-24-9-6-16(12-24)25(2)15-5-4-14-10-17(20(27)28-19(14)11-15)18-13-26-8-3-7-22-21(26)23-18;19-17-10-12(3-4-21-17)15-9-13-1-2-14(11-16(13)24-18(15)23)22-7-5-20-6-8-22/h3-5,7-8,10-11,13,16H,6,9,12H2,1-2H3;1-4,9-11,20H,5-8H2.
What are the key properties of 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one?
3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one has a molecular weight of 717.23 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[methyl-(1-methylpyrrolidin-3-yl)amino]chromen-2-one is sourced from PubChem (CID 118037763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).