4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

C25H30N6O3 — CID 163291359

IUPAC4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(C)O)n1)CN(C)CC2
InChIInChI=1S/C25H30N6O3/c1-25(2,33)18-7-5-6-8-19(18)28-23-17(22(26)32)13-27-24(30-23)29-20-11-16-14-31(3)10-9-15(16)12-21(20)34-4/h5-8,11-13,33H,9-10,14H2,1-4H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyXBOTWOHRVMSTQS-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.29
Rot. Bonds7

About 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291359) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291359
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(C)O)n1)CN(C)CC2
InChIInChI=1S/C25H30N6O3/c1-25(2,33)18-7-5-6-8-19(18)28-23-17(22(26)32)13-27-24(30-23)29-20-11-16-14-31(3)10-9-15(16)12-21(20)34-4/h5-8,11-13,33H,9-10,14H2,1-4H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyXBOTWOHRVMSTQS-UHFFFAOYSA-N
XLogP3.29
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291359) is 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(C)O)n1)CN(C)CC2.
What is the InChIKey of 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is XBOTWOHRVMSTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-25(2,33)18-7-5-6-8-19(18)28-23-17(22(26)32)13-27-24(30-23)29-20-11-16-14-31(3)10-9-15(16)12-21(20)34-4/h5-8,11-13,33H,9-10,14H2,1-4H3,(H2,26,32)(H2,27,28,29,30).
What are the key properties of 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).