2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

C17H18ClN3S — CID 82066650

IUPAC2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)CCNc1nc(Cl)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C17H18ClN3S/c1-11(2)8-9-19-15-14-13(12-6-4-3-5-7-12)10-22-16(14)21-17(18)20-15/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyBKMDIMGKVLVRLL-UHFFFAOYSA-N
MW331.87 g/mol
LogP5.47
Rot. Bonds5

About 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 82066650) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID82066650
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)CCNc1nc(Cl)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C17H18ClN3S/c1-11(2)8-9-19-15-14-13(12-6-4-3-5-7-12)10-22-16(14)21-17(18)20-15/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyBKMDIMGKVLVRLL-UHFFFAOYSA-N
XLogP5.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.87
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 93214379
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 133278690
2-chloro-N-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066336
2-[(dimethylamino)methyl]-N-(2-methylsulfanylethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133278781
2-chloro-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 87519051
4-chloro-N-ethyl-5-phenylthieno[2,3-d]pyrimidin-2-amine
CID 82309519
N-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 133447047
(1R)-2-[(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-1-phenylethanol
CID 9311855
2-(methoxymethyl)-N-(2-methylsulfonylethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133279130
(2S)-1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 9310948
2-[(dimethylamino)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133279089
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 122062590

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 82066650) is 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is CC(C)CCNc1nc(Cl)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BKMDIMGKVLVRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c1-11(2)8-9-19-15-14-13(12-6-4-3-5-7-12)10-22-16(14)21-17(18)20-15/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 331.87 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbutyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 82066650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).