6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

C24H30ClN5O2 — CID 108774694

IUPAC6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)n1
InChIInChI=1S/C24H30ClN5O2/c1-16-12-21-18(13-19(16)25)20(31)15-24(32-21)4-6-29(7-5-24)22-14-23(27-17(2)26-22)30-10-8-28(3)9-11-30/h12-14H,4-11,15H2,1-3H3
InChIKeyJXWYYDLMNBIHNK-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.50
Rot. Bonds2

About 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774694) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108774694
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)n1
InChIInChI=1S/C24H30ClN5O2/c1-16-12-21-18(13-19(16)25)20(31)15-24(32-21)4-6-29(7-5-24)22-14-23(27-17(2)26-22)30-10-8-28(3)9-11-30/h12-14H,4-11,15H2,1-3H3
InChIKeyJXWYYDLMNBIHNK-UHFFFAOYSA-N
XLogP3.50
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774694) is 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1nc(N2CCN(C)CC2)cc(N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)n1.
What is the InChIKey of 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is JXWYYDLMNBIHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-16-12-21-18(13-19(16)25)20(31)15-24(32-21)4-6-29(7-5-24)22-14-23(27-17(2)26-22)30-10-8-28(3)9-11-30/h12-14H,4-11,15H2,1-3H3.
What are the key properties of 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 455.99 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-1'-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).