[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone

C26H23ClN6O2 — CID 58716662

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C26H23ClN6O2/c27-21-5-1-18(2-6-21)23-10-12-29-26(31-23)30-22-7-3-19(4-8-22)24(34)32-13-15-33(16-14-32)25(35)20-9-11-28-17-20/h1-12,17,28H,13-16H2,(H,29,30,31)
InChIKeyRSUDZIZDVVBHCF-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.47
Rot. Bonds5

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 58716662) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
PubChem CID58716662
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C26H23ClN6O2/c27-21-5-1-18(2-6-21)23-10-12-29-26(31-23)30-22-7-3-19(4-8-22)24(34)32-13-15-33(16-14-32)25(35)20-9-11-28-17-20/h1-12,17,28H,13-16H2,(H,29,30,31)
InChIKeyRSUDZIZDVVBHCF-UHFFFAOYSA-N
XLogP4.47
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone (CID 58716662) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCN(C(=O)c2cc[nH]c2)CC1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is RSUDZIZDVVBHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c27-21-5-1-18(2-6-21)23-10-12-29-26(31-23)30-22-7-3-19(4-8-22)24(34)32-13-15-33(16-14-32)25(35)20-9-11-28-17-20/h1-12,17,28H,13-16H2,(H,29,30,31).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 486.96 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58716662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).