1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one

C19H23N9O — CID 135128852

IUPAC1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CN(c3nc(Nc4cnn(C)c4)c4ncn(CC)c4n3)CC21
InChIInChI=1S/C19H23N9O/c1-4-15(29)28-8-12-7-27(10-14(12)28)19-23-17(22-13-6-21-25(3)9-13)16-18(24-19)26(5-2)11-20-16/h4,6,9,11-12,14H,1,5,7-8,10H2,2-3H3,(H,22,23,24)/t12-,14?/m1/s1
InChIKeyNNYWBIKIDLMZEU-PUODRLBUSA-N
MW393.46 g/mol
LogP1.16
Rot. Bonds5

About 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one

1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one (PubChem CID 135128852) has the molecular formula C19H23N9O and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
PubChem CID135128852
Molecular FormulaC19H23N9O
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CN(c3nc(Nc4cnn(C)c4)c4ncn(CC)c4n3)CC21
InChIInChI=1S/C19H23N9O/c1-4-15(29)28-8-12-7-27(10-14(12)28)19-23-17(22-13-6-21-25(3)9-13)16-18(24-19)26(5-2)11-20-16/h4,6,9,11-12,14H,1,5,7-8,10H2,2-3H3,(H,22,23,24)/t12-,14?/m1/s1
InChIKeyNNYWBIKIDLMZEU-PUODRLBUSA-N
XLogP1.16
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one (CID 135128852) is 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CN(c3nc(Nc4cnn(C)c4)c4ncn(CC)c4n3)CC21.
What is the InChIKey of 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?
The InChIKey is NNYWBIKIDLMZEU-PUODRLBUSA-N. The full InChI is InChI=1S/C19H23N9O/c1-4-15(29)28-8-12-7-27(10-14(12)28)19-23-17(22-13-6-21-25(3)9-13)16-18(24-19)26(5-2)11-20-16/h4,6,9,11-12,14H,1,5,7-8,10H2,2-3H3,(H,22,23,24)/t12-,14?/m1/s1.
What are the key properties of 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?
1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one has a molecular weight of 393.46 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 135128852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).