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

C21H27N5O2 — CID 177243030

IUPAC1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2CCCN(c3ncnc4[nH]cc(C5CCOCC5)c34)[C@@H]2C1
InChIInChI=1S/C21H27N5O2/c1-2-18(27)25-11-15-4-3-7-26(17(15)12-25)21-19-16(14-5-8-28-9-6-14)10-22-20(19)23-13-24-21/h2,10,13-15,17H,1,3-9,11-12H2,(H,22,23,24)/t15-,17+/m0/s1
InChIKeyUXRQZKZMCCHNLF-DOTOQJQBSA-N
MW381.48 g/mol
LogP2.47
Rot. Bonds3

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

1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one (PubChem CID 177243030) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one
PubChem CID177243030
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2CCCN(c3ncnc4[nH]cc(C5CCOCC5)c34)[C@@H]2C1
InChIInChI=1S/C21H27N5O2/c1-2-18(27)25-11-15-4-3-7-26(17(15)12-25)21-19-16(14-5-8-28-9-6-14)10-22-20(19)23-13-24-21/h2,10,13-15,17H,1,3-9,11-12H2,(H,22,23,24)/t15-,17+/m0/s1
InChIKeyUXRQZKZMCCHNLF-DOTOQJQBSA-N
XLogP2.47
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177242983
1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
CID 177243071
1-[(3R,4R)-4-methyl-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243028
1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243276
1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 177243139
(Z)-1-[(3R)-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 177243206
1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
CID 153403468
1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 18008432
1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 177243151
1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 123219802
1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243128
N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine
CID 142616565

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one (CID 177243030) is 1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2CCCN(c3ncnc4[nH]cc(C5CCOCC5)c34)[C@@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is UXRQZKZMCCHNLF-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-18(27)25-11-15-4-3-7-26(17(15)12-25)21-19-16(14-5-8-28-9-6-14)10-22-20(19)23-13-24-21/h2,10,13-15,17H,1,3-9,11-12H2,(H,22,23,24)/t15-,17+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one?
1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 381.48 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 177243030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).