(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C24H28N6O2 — CID 117076500

IUPAC(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C24H28N6O2/c1-30(2)11-12-32-22-14-17(19-9-10-26-24(25)29-19)7-8-20(22)28-23(31)21-13-16-5-3-4-6-18(16)15-27-21/h3-10,14,21,27H,11-13,15H2,1-2H3,(H,28,31)(H2,25,26,29)/t21-/m1/s1
InChIKeyGQKYMTMCTUQPCH-OAQYLSRUSA-N
MW432.53 g/mol
LogP2.32
Rot. Bonds7

About (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 117076500) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID117076500
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C24H28N6O2/c1-30(2)11-12-32-22-14-17(19-9-10-26-24(25)29-19)7-8-20(22)28-23(31)21-13-16-5-3-4-6-18(16)15-27-21/h3-10,14,21,27H,11-13,15H2,1-2H3,(H,28,31)(H2,25,26,29)/t21-/m1/s1
InChIKeyGQKYMTMCTUQPCH-OAQYLSRUSA-N
XLogP2.32
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 117076500) is (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GQKYMTMCTUQPCH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-30(2)11-12-32-22-14-17(19-9-10-26-24(25)29-19)7-8-20(22)28-23(31)21-13-16-5-3-4-6-18(16)15-27-21/h3-10,14,21,27H,11-13,15H2,1-2H3,(H,28,31)(H2,25,26,29)/t21-/m1/s1.
What are the key properties of (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 117076500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).