(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H23N7O — CID 172668776

IUPAC(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1nccc1CN1C[C@@H]2C[C@H](C1)c1cc(-c3cc(N)ncn3)cc(=O)n1C2
InChIInChI=1S/C20H23N7O/c1-25-16(2-3-24-25)11-26-8-13-4-15(10-26)18-5-14(6-20(28)27(18)9-13)17-7-19(21)23-12-22-17/h2-3,5-7,12-13,15H,4,8-11H2,1H3,(H2,21,22,23)/t13-,15+/m0/s1
InChIKeyFBGCAQSQUZLJAZ-DZGCQCFKSA-N
MW377.45 g/mol
LogP1.24
Rot. Bonds3

About (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172668776) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172668776
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1nccc1CN1C[C@@H]2C[C@H](C1)c1cc(-c3cc(N)ncn3)cc(=O)n1C2
InChIInChI=1S/C20H23N7O/c1-25-16(2-3-24-25)11-26-8-13-4-15(10-26)18-5-14(6-20(28)27(18)9-13)17-7-19(21)23-12-22-17/h2-3,5-7,12-13,15H,4,8-11H2,1H3,(H2,21,22,23)/t13-,15+/m0/s1
InChIKeyFBGCAQSQUZLJAZ-DZGCQCFKSA-N
XLogP1.24
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-methylsulfonylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640944
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643506
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(1-ethylimidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506166
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(3-methoxy-4-methylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502124
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642016
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[2-(4-chloropyrazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644177
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656929
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640480
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-ethyl-6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644243
(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645232
methyl 2-[[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-oxazole-4-carboxylate
CID 175643867
(1R,9S)-11-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643272

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172668776) is (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1nccc1CN1C[C@@H]2C[C@H](C1)c1cc(-c3cc(N)ncn3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FBGCAQSQUZLJAZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H23N7O/c1-25-16(2-3-24-25)11-26-8-13-4-15(10-26)18-5-14(6-20(28)27(18)9-13)17-7-19(21)23-12-22-17/h2-3,5-7,12-13,15H,4,8-11H2,1H3,(H2,21,22,23)/t13-,15+/m0/s1.
What are the key properties of (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 377.45 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172668776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).