[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone

C22H23ClFN5O2 — CID 10297239

IUPAC[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESNc1ncc(-c2cccc(Cl)c2F)c(-c2c[nH]c(C(=O)N3CCCCC3CCO)c2)n1
InChIInChI=1S/C22H23ClFN5O2/c23-17-6-3-5-15(19(17)24)16-12-27-22(25)28-20(16)13-10-18(26-11-13)21(31)29-8-2-1-4-14(29)7-9-30/h3,5-6,10-12,14,26,30H,1-2,4,7-9H2,(H2,25,27,28)
InChIKeyCHUJUQOWBIPEFY-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.89
Rot. Bonds5

About [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone

[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 10297239) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID10297239
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESNc1ncc(-c2cccc(Cl)c2F)c(-c2c[nH]c(C(=O)N3CCCCC3CCO)c2)n1
InChIInChI=1S/C22H23ClFN5O2/c23-17-6-3-5-15(19(17)24)16-12-27-22(25)28-20(16)13-10-18(26-11-13)21(31)29-8-2-1-4-14(29)7-9-30/h3,5-6,10-12,14,26,30H,1-2,4,7-9H2,(H2,25,27,28)
InChIKeyCHUJUQOWBIPEFY-UHFFFAOYSA-N
XLogP3.89
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.89
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-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 10297239) is [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone is Nc1ncc(-c2cccc(Cl)c2F)c(-c2c[nH]c(C(=O)N3CCCCC3CCO)c2)n1.
What is the InChIKey of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is CHUJUQOWBIPEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c23-17-6-3-5-15(19(17)24)16-12-27-22(25)28-20(16)13-10-18(26-11-13)21(31)29-8-2-1-4-14(29)7-9-30/h3,5-6,10-12,14,26,30H,1-2,4,7-9H2,(H2,25,27,28).
What are the key properties of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 443.91 g/mol, XLogP of 3.89, 5 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-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 10297239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).