(3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H25N5OS — CID 133278815

IUPAC(3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)Cc1nc(N2Cc3ccccc3C[C@@H]2C(N)=O)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C25H25N5OS/c1-29(2)14-21-27-24(22-19(15-32-25(22)28-21)16-8-4-3-5-9-16)30-13-18-11-7-6-10-17(18)12-20(30)23(26)31/h3-11,15,20H,12-14H2,1-2H3,(H2,26,31)/t20-/m1/s1
InChIKeyACIOMXZMGCKORT-HXUWFJFHSA-N
MW443.58 g/mol
LogP3.84
Rot. Bonds5

About (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 133278815) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID133278815
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name(3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)Cc1nc(N2Cc3ccccc3C[C@@H]2C(N)=O)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C25H25N5OS/c1-29(2)14-21-27-24(22-19(15-32-25(22)28-21)16-8-4-3-5-9-16)30-13-18-11-7-6-10-17(18)12-20(30)23(26)31/h3-11,15,20H,12-14H2,1-2H3,(H2,26,31)/t20-/m1/s1
InChIKeyACIOMXZMGCKORT-HXUWFJFHSA-N
XLogP3.84
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 133278815) is (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)Cc1nc(N2Cc3ccccc3C[C@@H]2C(N)=O)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ACIOMXZMGCKORT-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-29(2)14-21-27-24(22-19(15-32-25(22)28-21)16-8-4-3-5-9-16)30-13-18-11-7-6-10-17(18)12-20(30)23(26)31/h3-11,15,20H,12-14H2,1-2H3,(H2,26,31)/t20-/m1/s1.
What are the key properties of (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 443.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 133278815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).