(2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C22H27N5O — CID 133119367

IUPAC(2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESNc1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c(-c2ccccc2)n1
InChIInChI=1S/C22H27N5O/c23-22-24-10-19(20(25-22)17-4-2-1-3-5-17)21(28)27-13-16-8-9-18(14-27)26(12-16)11-15-6-7-15/h1-5,10,15-16,18H,6-9,11-14H2,(H2,23,24,25)/t16-,18-/m0/s1
InChIKeyNHHVWKSVKDAAAS-WMZOPIPTSA-N
MW377.49 g/mol
LogP2.67
Rot. Bonds4

About (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

(2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 133119367) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID133119367
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESNc1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c(-c2ccccc2)n1
InChIInChI=1S/C22H27N5O/c23-22-24-10-19(20(25-22)17-4-2-1-3-5-17)21(28)27-13-16-8-9-18(14-27)26(12-16)11-15-6-7-15/h1-5,10,15-16,18H,6-9,11-14H2,(H2,23,24,25)/t16-,18-/m0/s1
InChIKeyNHHVWKSVKDAAAS-WMZOPIPTSA-N
XLogP2.67
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-naphthalen-1-ylmethanone
CID 133109725
[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 72860786
(2-chlorophenyl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133114270
(2-amino-4-phenylpyrimidin-5-yl)-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
CID 133266763
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 72915231
(2-amino-4-phenylpyrimidin-5-yl)-(4-piperidin-4-ylpiperidin-1-yl)methanone
CID 146044137
(2-amino-4-phenylpyrimidin-5-yl)-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 138379054
(2-amino-4-phenylpyrimidin-5-yl)-[2-(cyclohexylmethyl)morpholin-4-yl]methanone
CID 56873611
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 70739059
(2-amino-4-phenylpyrimidin-5-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70758350
(2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 95869933
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 133126077

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 133119367) is (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is Nc1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c(-c2ccccc2)n1.
What is the InChIKey of (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is NHHVWKSVKDAAAS-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H27N5O/c23-22-24-10-19(20(25-22)17-4-2-1-3-5-17)21(28)27-13-16-8-9-18(14-27)26(12-16)11-15-6-7-15/h1-5,10,15-16,18H,6-9,11-14H2,(H2,23,24,25)/t16-,18-/m0/s1.
What are the key properties of (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
(2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 377.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 133119367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).