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

C22H30ClN5O2S — CID 123625784

IUPAC2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCc1cc(N2CCN(c3nc4c(c(NC(CO)C(C)C)n3)[S@](=O)CC4)CC2)ccc1Cl
InChIInChI=1S/C22H30ClN5O2S/c1-14(2)19(13-29)24-21-20-18(6-11-31(20)30)25-22(26-21)28-9-7-27(8-10-28)16-4-5-17(23)15(3)12-16/h4-5,12,14,19,29H,6-11,13H2,1-3H3,(H,24,25,26)/t19?,31-/m1/s1
InChIKeyATTXIOTURRCPRY-VVRJCVFOSA-N
MW464.04 g/mol
LogP2.86
Rot. Bonds6

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

2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 123625784) has the molecular formula C22H30ClN5O2S and a molecular weight of 464.04 g/mol. Its IUPAC name is 2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID123625784
Molecular FormulaC22H30ClN5O2S
Molecular Weight464.04 g/mol
Exact Mass463.18
IUPAC Name2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCc1cc(N2CCN(c3nc4c(c(NC(CO)C(C)C)n3)[S@](=O)CC4)CC2)ccc1Cl
InChIInChI=1S/C22H30ClN5O2S/c1-14(2)19(13-29)24-21-20-18(6-11-31(20)30)25-22(26-21)28-9-7-27(8-10-28)16-4-5-17(23)15(3)12-16/h4-5,12,14,19,29H,6-11,13H2,1-3H3,(H,24,25,26)/t19?,31-/m1/s1
InChIKeyATTXIOTURRCPRY-VVRJCVFOSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(5R)-2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 123735121
4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 58117750
(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
2-[[(5R)-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 123818436
1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol
CID 58117617
2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol
CID 59708448
4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 25266728
(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 58117793
(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 25265609
(2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
CID 58117789
(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 161133824
(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 158972091

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 123625784) is 2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is Cc1cc(N2CCN(c3nc4c(c(NC(CO)C(C)C)n3)[S@](=O)CC4)CC2)ccc1Cl.
What is the InChIKey of 2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is ATTXIOTURRCPRY-VVRJCVFOSA-N. The full InChI is InChI=1S/C22H30ClN5O2S/c1-14(2)19(13-29)24-21-20-18(6-11-31(20)30)25-22(26-21)28-9-7-27(8-10-28)16-4-5-17(23)15(3)12-16/h4-5,12,14,19,29H,6-11,13H2,1-3H3,(H,24,25,26)/t19?,31-/m1/s1.
What are the key properties of 2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-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 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 123625784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).