(2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C30H32N6O2S — CID 59781394

IUPAC(2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@H]3CCCN3)nc2s1
InChIInChI=1S/C30H32N6O2S/c1-2-23-19-24-26(32-30(34-28(24)39-23)33-27(37)25-9-6-14-31-25)35-15-17-36(18-16-35)29(38)22-12-10-21(11-13-22)20-7-4-3-5-8-20/h3-5,7-8,10-13,19,25,31H,2,6,9,14-18H2,1H3,(H,32,33,34,37)/t25-/m1/s1
InChIKeyUULYVZBUGJCVSM-RUZDIDTESA-N
MW540.69 g/mol
LogP4.57
Rot. Bonds6

About (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 59781394) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID59781394
Molecular FormulaC30H32N6O2S
Molecular Weight540.69 g/mol
Exact Mass540.23
IUPAC Name(2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@H]3CCCN3)nc2s1
InChIInChI=1S/C30H32N6O2S/c1-2-23-19-24-26(32-30(34-28(24)39-23)33-27(37)25-9-6-14-31-25)35-15-17-36(18-16-35)29(38)22-12-10-21(11-13-22)20-7-4-3-5-8-20/h3-5,7-8,10-13,19,25,31H,2,6,9,14-18H2,1H3,(H,32,33,34,37)/t25-/m1/s1
InChIKeyUULYVZBUGJCVSM-RUZDIDTESA-N
XLogP4.57
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 59781394) is (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@H]3CCCN3)nc2s1.
What is the InChIKey of (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is UULYVZBUGJCVSM-RUZDIDTESA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-2-23-19-24-26(32-30(34-28(24)39-23)33-27(37)25-9-6-14-31-25)35-15-17-36(18-16-35)29(38)22-12-10-21(11-13-22)20-7-4-3-5-8-20/h3-5,7-8,10-13,19,25,31H,2,6,9,14-18H2,1H3,(H,32,33,34,37)/t25-/m1/s1.
What are the key properties of (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59781394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).