(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C19H22ClN5OS — CID 24949764

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CSC3)CC1
InChIInChI=1S/C19H22ClN5OS/c20-14-3-1-13(2-4-14)9-16(21)19(26)25-7-5-24(6-8-25)18-15-10-27-11-17(15)22-12-23-18/h1-4,12,16H,5-11,21H2/t16-/m1/s1
InChIKeyOBTIKMLDJKQPKL-MRXNPFEDSA-N
MW403.94 g/mol
LogP2.10
Rot. Bonds4

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 24949764) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID24949764
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CSC3)CC1
InChIInChI=1S/C19H22ClN5OS/c20-14-3-1-13(2-4-14)9-16(21)19(26)25-7-5-24(6-8-25)18-15-10-27-11-17(15)22-12-23-18/h1-4,12,16H,5-11,21H2/t16-/m1/s1
InChIKeyOBTIKMLDJKQPKL-MRXNPFEDSA-N
XLogP2.10
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 24949764) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CSC3)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is OBTIKMLDJKQPKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22ClN5OS/c20-14-3-1-13(2-4-14)9-16(21)19(26)25-7-5-24(6-8-25)18-15-10-27-11-17(15)22-12-23-18/h1-4,12,16H,5-11,21H2/t16-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 403.94 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24949764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).