(3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one

C25H25N7O — CID 131964696

IUPAC(3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21
InChIInChI=1S/C25H25N7O/c1-4-32-22(17-11-26-14(2)27-12-17)31-21-20(28-13-29-23(21)32)16-7-8-19-18(9-16)25(3,24(33)30-19)10-15-5-6-15/h7-9,11-13,15H,4-6,10H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyMVOPNSVHHNOXSF-VWLOTQADSA-N
MW439.52 g/mol
LogP4.29
Rot. Bonds5

About (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one

(3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one (PubChem CID 131964696) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
PubChem CID131964696
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name(3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21
InChIInChI=1S/C25H25N7O/c1-4-32-22(17-11-26-14(2)27-12-17)31-21-20(28-13-29-23(21)32)16-7-8-19-18(9-16)25(3,24(33)30-19)10-15-5-6-15/h7-9,11-13,15H,4-6,10H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyMVOPNSVHHNOXSF-VWLOTQADSA-N
XLogP4.29
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
The IUPAC name of (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one (CID 131964696) is (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one.
What is the SMILES notation for (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
The canonical SMILES for (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
The InChIKey is MVOPNSVHHNOXSF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N7O/c1-4-32-22(17-11-26-14(2)27-12-17)31-21-20(28-13-29-23(21)32)16-7-8-19-18(9-16)25(3,24(33)30-19)10-15-5-6-15/h7-9,11-13,15H,4-6,10H2,1-3H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
(3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one has a molecular weight of 439.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylmethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one is sourced from PubChem (CID 131964696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).