(2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C22H30ClN5O2S — CID 25264596

IUPAC(2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCN(c3ccc(Cl)cc3)C[C@H]2C)nc2c1S(=O)CC2
InChIInChI=1S/C22H30ClN5O2S/c1-14(2)19(13-29)24-21-20-18(8-11-31(20)30)25-22(26-21)28-10-9-27(12-15(28)3)17-6-4-16(23)5-7-17/h4-7,14-15,19,29H,8-13H2,1-3H3,(H,24,25,26)/t15-,19+,31?/m1/s1
InChIKeyKGQAQSAQGPHZLI-WJDHZVMSSA-N
MW464.04 g/mol
LogP2.94
Rot. Bonds6

About (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 25264596) has the molecular formula C22H30ClN5O2S and a molecular weight of 464.04 g/mol. Its IUPAC name is (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID25264596
Molecular FormulaC22H30ClN5O2S
Molecular Weight464.04 g/mol
Exact Mass463.18
IUPAC Name(2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCN(c3ccc(Cl)cc3)C[C@H]2C)nc2c1S(=O)CC2
InChIInChI=1S/C22H30ClN5O2S/c1-14(2)19(13-29)24-21-20-18(8-11-31(20)30)25-22(26-21)28-10-9-27(12-15(28)3)17-6-4-16(23)5-7-17/h4-7,14-15,19,29H,8-13H2,1-3H3,(H,24,25,26)/t15-,19+,31?/m1/s1
InChIKeyKGQAQSAQGPHZLI-WJDHZVMSSA-N
XLogP2.94
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.04
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 25264596) is (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(N2CCN(c3ccc(Cl)cc3)C[C@H]2C)nc2c1S(=O)CC2.
What is the InChIKey of (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is KGQAQSAQGPHZLI-WJDHZVMSSA-N. The full InChI is InChI=1S/C22H30ClN5O2S/c1-14(2)19(13-29)24-21-20-18(8-11-31(20)30)25-22(26-21)28-10-9-27(12-15(28)3)17-6-4-16(23)5-7-17/h4-7,14-15,19,29H,8-13H2,1-3H3,(H,24,25,26)/t15-,19+,31?/m1/s1.
What are the key properties of (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 464.04 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 25264596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).