5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C24H28ClN7O — CID 146307729

IUPAC5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC6(CCCCN6)CC5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C24H28ClN7O/c1-30-14-17-18(29-30)6-5-15(20(17)25)16-13-26-21-19(16)22(33)31(2)23(28-21)32-11-8-24(9-12-32)7-3-4-10-27-24/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3
InChIKeyFVHAWLKFBPIAET-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.58
Rot. Bonds2

About 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307729) has the molecular formula C24H28ClN7O and a molecular weight of 465.99 g/mol. Its IUPAC name is 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307729
Molecular FormulaC24H28ClN7O
Molecular Weight465.99 g/mol
Exact Mass465.20
IUPAC Name5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC6(CCCCN6)CC5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C24H28ClN7O/c1-30-14-17-18(29-30)6-5-15(20(17)25)16-13-26-21-19(16)22(33)31(2)23(28-21)32-11-8-24(9-12-32)7-3-4-10-27-24/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3
InChIKeyFVHAWLKFBPIAET-UHFFFAOYSA-N
XLogP3.58
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307729) is 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC6(CCCCN6)CC5)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is FVHAWLKFBPIAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O/c1-30-14-17-18(29-30)6-5-15(20(17)25)16-13-26-21-19(16)22(33)31(2)23(28-21)32-11-8-24(9-12-32)7-3-4-10-27-24/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3.
What are the key properties of 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 465.99 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).