1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C17H23N5 — CID 139013262

IUPAC1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESc1nc(N2CCC3C(CCCN3C3CC3)C2)c2cc[nH]c2n1
InChIInChI=1S/C17H23N5/c1-2-12-10-21(9-6-15(12)22(8-1)13-3-4-13)17-14-5-7-18-16(14)19-11-20-17/h5,7,11-13,15H,1-4,6,8-10H2,(H,18,19,20)
InChIKeyXNRKUTSKDFJKRP-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.41
Rot. Bonds2

About 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 139013262) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID139013262
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESc1nc(N2CCC3C(CCCN3C3CC3)C2)c2cc[nH]c2n1
InChIInChI=1S/C17H23N5/c1-2-12-10-21(9-6-15(12)22(8-1)13-3-4-13)17-14-5-7-18-16(14)19-11-20-17/h5,7,11-13,15H,1-4,6,8-10H2,(H,18,19,20)
InChIKeyXNRKUTSKDFJKRP-UHFFFAOYSA-N
XLogP2.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 131901668
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
4-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212
(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138386678
3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 67972155
pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95556169
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 139013262) is 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is c1nc(N2CCC3C(CCCN3C3CC3)C2)c2cc[nH]c2n1.
What is the InChIKey of 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is XNRKUTSKDFJKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-2-12-10-21(9-6-15(12)22(8-1)13-3-4-13)17-14-5-7-18-16(14)19-11-20-17/h5,7,11-13,15H,1-4,6,8-10H2,(H,18,19,20).
What are the key properties of 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 297.41 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 139013262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).