8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine

C24H25N5O — CID 155362445

IUPAC8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine
SMILESc1ncc2ccn(C3CCC(CCc4ccc5cc6c(nc5c4)NCCC6)O3)c2n1
InChIInChI=1S/C24H25N5O/c1-2-18-13-17-5-3-16(12-21(17)28-23(18)26-10-1)4-6-20-7-8-22(30-20)29-11-9-19-14-25-15-27-24(19)29/h3,5,9,11-15,20,22H,1-2,4,6-8,10H2,(H,26,28)
InChIKeyKQMOLQDSXPIIQC-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.65
Rot. Bonds4

About 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine

8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine (PubChem CID 155362445) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine.

Molecular Properties

Compound Name8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine
PubChem CID155362445
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine
SMILESc1ncc2ccn(C3CCC(CCc4ccc5cc6c(nc5c4)NCCC6)O3)c2n1
InChIInChI=1S/C24H25N5O/c1-2-18-13-17-5-3-16(12-21(17)28-23(18)26-10-1)4-6-20-7-8-22(30-20)29-11-9-19-14-25-15-27-24(19)29/h3,5,9,11-15,20,22H,1-2,4,6-8,10H2,(H,26,28)
InChIKeyKQMOLQDSXPIIQC-UHFFFAOYSA-N
XLogP4.65
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine with MolForge

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Related Compounds

7-[5-[2-(3,3-dimethyl-1,2-dihydropyrrolo[2,3-b]quinolin-7-yl)ethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155362922
7-[2-(3-methylcyclopentyl)ethyl]-2,3-dihydro-1H-pyrrolo[2,3-b]quinoline
CID 153401880
7-[3-[2-(3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138713003
7-[3-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138712581
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]oxolane-3,4-diol
CID 138712537
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-6-yl)ethyl]cyclopentane-1,2-diol
CID 164951867
7-[(2R,4R,5S)-4-methyl-5-(methylsulfanylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 155185633
7-[3-[2-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155362929
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(3S)-3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138682276
3-[2-[(2S)-2-cyclobutyl-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridin-8-yl]ethyl]cyclopentane-1,2-diol
CID 175709457
ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine
CID 143744456
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3,4,5-tetrahydrooxepino[3,4-b]quinolin-9-yl)ethyl]cyclopentane-1,2-diol
CID 165024060

Frequently Asked Questions

What is the IUPAC name of 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine?
The IUPAC name of 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine (CID 155362445) is 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine.
What is the SMILES notation for 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine?
The canonical SMILES for 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine is c1ncc2ccn(C3CCC(CCc4ccc5cc6c(nc5c4)NCCC6)O3)c2n1.
What is the InChIKey of 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine?
The InChIKey is KQMOLQDSXPIIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-2-18-13-17-5-3-16(12-21(17)28-23(18)26-10-1)4-6-20-7-8-22(30-20)29-11-9-19-14-25-15-27-24(19)29/h3,5,9,11-15,20,22H,1-2,4,6-8,10H2,(H,26,28).
What are the key properties of 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine?
8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine has a molecular weight of 399.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-2-yl)ethyl]-1,2,3,4-tetrahydrobenzo[b][1,8]naphthyridine is sourced from PubChem (CID 155362445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).