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

C22H26ClN5OS — CID 89309949

IUPAC(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
SMILESC=C(N)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5OS/c1-14(24)11-18(16-3-5-17(23)6-4-16)22(29)28-9-7-27(8-10-28)21-20-15(2)30-12-19(20)25-13-26-21/h3-6,13,15,18H,1,7-12,24H2,2H3/t15-,18+/m0/s1
InChIKeyKLRNUGRPSKMJHK-MAUKXSAKSA-N
MW444.00 g/mol
LogP3.73
Rot. Bonds5

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

(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one (PubChem CID 89309949) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
PubChem CID89309949
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
SMILESC=C(N)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5OS/c1-14(24)11-18(16-3-5-17(23)6-4-16)22(29)28-9-7-27(8-10-28)21-20-15(2)30-12-19(20)25-13-26-21/h3-6,13,15,18H,1,7-12,24H2,2H3/t15-,18+/m0/s1
InChIKeyKLRNUGRPSKMJHK-MAUKXSAKSA-N
XLogP3.73
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one with MolForge

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Related Compounds

2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 154459061
[2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
CID 67457794
2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24950911
tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate
CID 67457668
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24951226
2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 154558500
[(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid
CID 67460833
(2S)-3-amino-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 59671144
3-amino-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 66618292
(2S)-3-(4-aminopiperidin-1-yl)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 143607114
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 174681736
(2S)-2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-1-amine
CID 89433055

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one?
The IUPAC name of (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one (CID 89309949) is (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one.
What is the SMILES notation for (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one?
The canonical SMILES for (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one is C=C(N)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one?
The InChIKey is KLRNUGRPSKMJHK-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-14(24)11-18(16-3-5-17(23)6-4-16)22(29)28-9-7-27(8-10-28)21-20-15(2)30-12-19(20)25-13-26-21/h3-6,13,15,18H,1,7-12,24H2,2H3/t15-,18+/m0/s1.
What are the key properties of (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one?
(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one has a molecular weight of 444.00 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 89309949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).