(4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone

C26H35N5O — CID 171355920

IUPAC(4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCC4)CC2)cc1
InChIInChI=1S/C26H35N5O/c1-26(2,3)20-11-9-19(10-12-20)24(32)30-17-15-29(16-18-30)23-21-7-6-8-22(21)27-25(28-23)31-13-4-5-14-31/h9-12H,4-8,13-18H2,1-3H3
InChIKeyVLBNHJKZNLFFJY-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.83
Rot. Bonds3

About (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 171355920) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID171355920
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name(4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCC4)CC2)cc1
InChIInChI=1S/C26H35N5O/c1-26(2,3)20-11-9-19(10-12-20)24(32)30-17-15-29(16-18-30)23-21-7-6-8-22(21)27-25(28-23)31-13-4-5-14-31/h9-12H,4-8,13-18H2,1-3H3
InChIKeyVLBNHJKZNLFFJY-UHFFFAOYSA-N
XLogP3.83
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 171355920) is (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCC4)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is VLBNHJKZNLFFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-26(2,3)20-11-9-19(10-12-20)24(32)30-17-15-29(16-18-30)23-21-7-6-8-22(21)27-25(28-23)31-13-4-5-14-31/h9-12H,4-8,13-18H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 433.60 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 171355920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).