1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one

C16H20N6O — CID 118133330

IUPAC1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2CCN(c3nc(N)nc4[nH]ccc34)C2C1
InChIInChI=1S/C16H20N6O/c1-2-13(23)21-7-4-10-5-8-22(12(10)9-21)15-11-3-6-18-14(11)19-16(17)20-15/h2-3,6,10,12H,1,4-5,7-9H2,(H3,17,18,19,20)
InChIKeyZHEAVOPESYFJLX-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.15
Rot. Bonds2

About 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 118133330) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID118133330
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2CCN(c3nc(N)nc4[nH]ccc34)C2C1
InChIInChI=1S/C16H20N6O/c1-2-13(23)21-7-4-10-5-8-22(12(10)9-21)15-11-3-6-18-14(11)19-16(17)20-15/h2-3,6,10,12H,1,4-5,7-9H2,(H3,17,18,19,20)
InChIKeyZHEAVOPESYFJLX-UHFFFAOYSA-N
XLogP1.15
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one with MolForge

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Related Compounds

2-methyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133331
(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
CID 56970065
1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133328
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one
CID 118906795
1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 161058598
4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 141251059
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-[2-(benzenesulfonyl)anilino]ethanone
CID 171353227
1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 142615162
4-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 175879528
1-[(3R,4S)-4-fluoro-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 142615163
1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155166055

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 118133330) is 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCC2CCN(c3nc(N)nc4[nH]ccc34)C2C1.
What is the InChIKey of 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is ZHEAVOPESYFJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-2-13(23)21-7-4-10-5-8-22(12(10)9-21)15-11-3-6-18-14(11)19-16(17)20-15/h2-3,6,10,12H,1,4-5,7-9H2,(H3,17,18,19,20).
What are the key properties of 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 312.38 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 118133330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).