[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone

C22H27N5O — CID 126445740

IUPAC[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
SMILESCC(C)[C@@H]1C=CCN1C(=O)c1cccc(-c2cc(N)nc(N3CCCC3)n2)c1
InChIInChI=1S/C22H27N5O/c1-15(2)19-9-6-12-27(19)21(28)17-8-5-7-16(13-17)18-14-20(23)25-22(24-18)26-10-3-4-11-26/h5-9,13-15,19H,3-4,10-12H2,1-2H3,(H2,23,24,25)/t19-/m0/s1
InChIKeyNKUDNANVLJNFEX-IBGZPJMESA-N
MW377.49 g/mol
LogP3.36
Rot. Bonds4

About [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone

[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone (PubChem CID 126445740) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
PubChem CID126445740
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
SMILESCC(C)[C@@H]1C=CCN1C(=O)c1cccc(-c2cc(N)nc(N3CCCC3)n2)c1
InChIInChI=1S/C22H27N5O/c1-15(2)19-9-6-12-27(19)21(28)17-8-5-7-16(13-17)18-14-20(23)25-22(24-18)26-10-3-4-11-26/h5-9,13-15,19H,3-4,10-12H2,1-2H3,(H2,23,24,25)/t19-/m0/s1
InChIKeyNKUDNANVLJNFEX-IBGZPJMESA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
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(3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
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CID 122562918
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[4-(5-methylfuran-2-yl)phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone
CID 131918641
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CID 119633701
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
4-(3-phenylbenzoyl)-3-propan-2-ylpiperazin-2-one
CID 110873351
1-[4-(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 112934085
[2-(1-aminoethyl)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
The IUPAC name of [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone (CID 126445740) is [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
The canonical SMILES for [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone is CC(C)[C@@H]1C=CCN1C(=O)c1cccc(-c2cc(N)nc(N3CCCC3)n2)c1.
What is the InChIKey of [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
The InChIKey is NKUDNANVLJNFEX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O/c1-15(2)19-9-6-12-27(19)21(28)17-8-5-7-16(13-17)18-14-20(23)25-22(24-18)26-10-3-4-11-26/h5-9,13-15,19H,3-4,10-12H2,1-2H3,(H2,23,24,25)/t19-/m0/s1.
What are the key properties of [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone?
[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone has a molecular weight of 377.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 126445740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).