2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C22H29N5O2S — CID 42606657

IUPAC2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1cccc(N2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C22H29N5O2S/c1-16-3-2-4-18(15-16)26-8-10-27(11-9-26)22-24-19-7-14-30(28)20(19)21(25-22)23-17-5-12-29-13-6-17/h2-4,15,17H,5-14H2,1H3,(H,23,24,25)
InChIKeyHYXLPIRQQPWPFY-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.37
Rot. Bonds4

About 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 42606657) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID42606657
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1cccc(N2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C22H29N5O2S/c1-16-3-2-4-18(15-16)26-8-10-27(11-9-26)22-24-19-7-14-30(28)20(19)21(25-22)23-17-5-12-29-13-6-17/h2-4,15,17H,5-14H2,1H3,(H,23,24,25)
InChIKeyHYXLPIRQQPWPFY-UHFFFAOYSA-N
XLogP2.37
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol
CID 42606536
1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one
CID 58154230
2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 143795753
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25263838
2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
CID 161280208
2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117888
2-[6-(4-chlorophenyl)-6-methyl-1,3-oxazinan-3-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 70265756
morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]methanone
CID 25266049
(5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 173466993
2-[4-(4-bromophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
CID 159162076
[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone
CID 58117754
N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 58117841

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 42606657) is 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cc1cccc(N2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is HYXLPIRQQPWPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-16-3-2-4-18(15-16)26-8-10-27(11-9-26)22-24-19-7-14-30(28)20(19)21(25-22)23-17-5-12-29-13-6-17/h2-4,15,17H,5-14H2,1H3,(H,23,24,25).
What are the key properties of 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 427.57 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 42606657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).