(4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C29H24ClN5O — CID 16646658

IUPAC(4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1
InChIInChI=1S/C29H24ClN5O/c30-23-13-11-22(12-14-23)29(36)34-17-15-33(16-18-34)27-26-25(21-7-3-1-4-8-21)19-35(28(26)32-20-31-27)24-9-5-2-6-10-24/h1-14,19-20H,15-18H2
InChIKeyMSFIVPZSZQIGEB-UHFFFAOYSA-N
MW494.00 g/mol
LogP5.70
Rot. Bonds4

About (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

(4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 16646658) has the molecular formula C29H24ClN5O and a molecular weight of 494.00 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID16646658
Molecular FormulaC29H24ClN5O
Molecular Weight494.00 g/mol
Exact Mass493.17
IUPAC Name(4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1
InChIInChI=1S/C29H24ClN5O/c30-23-13-11-22(12-14-23)29(36)34-17-15-33(16-18-34)27-26-25(21-7-3-1-4-8-21)19-35(28(26)32-20-31-27)24-9-5-2-6-10-24/h1-14,19-20H,15-18H2
InChIKeyMSFIVPZSZQIGEB-UHFFFAOYSA-N
XLogP5.70
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 16646658) is (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is MSFIVPZSZQIGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O/c30-23-13-11-22(12-14-23)29(36)34-17-15-33(16-18-34)27-26-25(21-7-3-1-4-8-21)19-35(28(26)32-20-31-27)24-9-5-2-6-10-24/h1-14,19-20H,15-18H2.
What are the key properties of (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 494.00 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16646658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).