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

C21H27ClFN5O2S — CID 123735121

IUPAC2-[[(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
SMILESCC(C)C(CO)Nc1nc(N2CCN(c3ccc(Cl)cc3F)CC2)nc2c1[S@](=O)CC2
InChIInChI=1S/C21H27ClFN5O2S/c1-13(2)17(12-29)24-20-19-16(5-10-31(19)30)25-21(26-20)28-8-6-27(7-9-28)18-4-3-14(22)11-15(18)23/h3-4,11,13,17,29H,5-10,12H2,1-2H3,(H,24,25,26)/t17?,31-/m1/s1
InChIKeyMYCCNMAFQVXSEX-CKBKJMTKSA-N
MW468.00 g/mol
LogP2.69
Rot. Bonds6

About 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

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 (PubChem CID 123735121) has the molecular formula C21H27ClFN5O2S and a molecular weight of 468.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID123735121
Molecular FormulaC21H27ClFN5O2S
Molecular Weight468.00 g/mol
Exact Mass467.16
IUPAC Name2-[[(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
SMILESCC(C)C(CO)Nc1nc(N2CCN(c3ccc(Cl)cc3F)CC2)nc2c1[S@](=O)CC2
InChIInChI=1S/C21H27ClFN5O2S/c1-13(2)17(12-29)24-20-19-16(5-10-31(19)30)25-21(26-20)28-8-6-27(7-9-28)18-4-3-14(22)11-15(18)23/h3-4,11,13,17,29H,5-10,12H2,1-2H3,(H,24,25,26)/t17?,31-/m1/s1
InChIKeyMYCCNMAFQVXSEX-CKBKJMTKSA-N
XLogP2.69
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(CO)Nc1nc(N2CCN(c3ccc(Cl)cc3F)CC2)nc2c1[S@](=O)CC2.
What is the InChIKey of 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?
The InChIKey is MYCCNMAFQVXSEX-CKBKJMTKSA-N. The full InChI is InChI=1S/C21H27ClFN5O2S/c1-13(2)17(12-29)24-20-19-16(5-10-31(19)30)25-21(26-20)28-8-6-27(7-9-28)18-4-3-14(22)11-15(18)23/h3-4,11,13,17,29H,5-10,12H2,1-2H3,(H,24,25,26)/t17?,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.00 g/mol, XLogP of 2.69, 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-2-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 123735121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).