6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine

C28H31N7S — CID 155321336

IUPAC6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCN(C)C1CCN(c2ccc(-c3cc4nc(N)nc(N5N=CCC5c5ccccc5)c4s3)cc2)CC1
InChIInChI=1S/C28H31N7S/c1-33(2)21-13-16-34(17-14-21)22-10-8-20(9-11-22)25-18-23-26(36-25)27(32-28(29)31-23)35-24(12-15-30-35)19-6-4-3-5-7-19/h3-11,15,18,21,24H,12-14,16-17H2,1-2H3,(H2,29,31,32)
InChIKeyWMONHMZIYVBLJZ-UHFFFAOYSA-N
MW497.67 g/mol
LogP5.41
Rot. Bonds5

About 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine

6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 155321336) has the molecular formula C28H31N7S and a molecular weight of 497.67 g/mol. Its IUPAC name is 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID155321336
Molecular FormulaC28H31N7S
Molecular Weight497.67 g/mol
Exact Mass497.24
IUPAC Name6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCN(C)C1CCN(c2ccc(-c3cc4nc(N)nc(N5N=CCC5c5ccccc5)c4s3)cc2)CC1
InChIInChI=1S/C28H31N7S/c1-33(2)21-13-16-34(17-14-21)22-10-8-20(9-11-22)25-18-23-26(36-25)27(32-28(29)31-23)35-24(12-15-30-35)19-6-4-3-5-7-19/h3-11,15,18,21,24H,12-14,16-17H2,1-2H3,(H2,29,31,32)
InChIKeyWMONHMZIYVBLJZ-UHFFFAOYSA-N
XLogP5.41
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine (CID 155321336) is 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine is CN(C)C1CCN(c2ccc(-c3cc4nc(N)nc(N5N=CCC5c5ccccc5)c4s3)cc2)CC1.
What is the InChIKey of 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is WMONHMZIYVBLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7S/c1-33(2)21-13-16-34(17-14-21)22-10-8-20(9-11-22)25-18-23-26(36-25)27(32-28(29)31-23)35-24(12-15-30-35)19-6-4-3-5-7-19/h3-11,15,18,21,24H,12-14,16-17H2,1-2H3,(H2,29,31,32).
What are the key properties of 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 497.67 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 155321336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).