[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone

C20H20ClN5O2 — CID 10222483

IUPAC[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESNc1ncc(-c2cccc(Cl)c2)c(-c2c[nH]c(C(=O)N3CCC(O)CC3)c2)n1
InChIInChI=1S/C20H20ClN5O2/c21-14-3-1-2-12(8-14)16-11-24-20(22)25-18(16)13-9-17(23-10-13)19(28)26-6-4-15(27)5-7-26/h1-3,8-11,15,23,27H,4-7H2,(H2,22,24,25)
InChIKeyIYBXKQGGRZKSPD-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.97
Rot. Bonds3

About [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone

[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 10222483) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID10222483
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESNc1ncc(-c2cccc(Cl)c2)c(-c2c[nH]c(C(=O)N3CCC(O)CC3)c2)n1
InChIInChI=1S/C20H20ClN5O2/c21-14-3-1-2-12(8-14)16-11-24-20(22)25-18(16)13-9-17(23-10-13)19(28)26-6-4-15(27)5-7-26/h1-3,8-11,15,23,27H,4-7H2,(H2,22,24,25)
InChIKeyIYBXKQGGRZKSPD-UHFFFAOYSA-N
XLogP2.97
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 10222483) is [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone is Nc1ncc(-c2cccc(Cl)c2)c(-c2c[nH]c(C(=O)N3CCC(O)CC3)c2)n1.
What is the InChIKey of [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is IYBXKQGGRZKSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-14-3-1-2-12(8-14)16-11-24-20(22)25-18(16)13-9-17(23-10-13)19(28)26-6-4-15(27)5-7-26/h1-3,8-11,15,23,27H,4-7H2,(H2,22,24,25).
What are the key properties of [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone?
[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 397.87 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 10222483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).