6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C24H29N5O2 — CID 168772886

IUPAC6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCOC1CCC(Nc2ncc3c(-c4ccc5c(c4)C(C)(C)CNC5=O)c[nH]c3n2)CC1
InChIInChI=1S/C24H29N5O2/c1-24(2)13-27-22(30)17-9-4-14(10-20(17)24)18-11-25-21-19(18)12-26-23(29-21)28-15-5-7-16(31-3)8-6-15/h4,9-12,15-16H,5-8,13H2,1-3H3,(H,27,30)(H2,25,26,28,29)
InChIKeyFULUTXOSDNDJLF-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.02
Rot. Bonds4

About 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 168772886) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID168772886
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCOC1CCC(Nc2ncc3c(-c4ccc5c(c4)C(C)(C)CNC5=O)c[nH]c3n2)CC1
InChIInChI=1S/C24H29N5O2/c1-24(2)13-27-22(30)17-9-4-14(10-20(17)24)18-11-25-21-19(18)12-26-23(29-21)28-15-5-7-16(31-3)8-6-15/h4,9-12,15-16H,5-8,13H2,1-3H3,(H,27,30)(H2,25,26,28,29)
InChIKeyFULUTXOSDNDJLF-UHFFFAOYSA-N
XLogP4.02
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 168772886) is 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is COC1CCC(Nc2ncc3c(-c4ccc5c(c4)C(C)(C)CNC5=O)c[nH]c3n2)CC1.
What is the InChIKey of 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is FULUTXOSDNDJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-24(2)13-27-22(30)17-9-4-14(10-20(17)24)18-11-25-21-19(18)12-26-23(29-21)28-15-5-7-16(31-3)8-6-15/h4,9-12,15-16H,5-8,13H2,1-3H3,(H,27,30)(H2,25,26,28,29).
What are the key properties of 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 419.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 168772886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).