propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H30N6O2 — CID 59496695

IUPACpropan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1
InChIInChI=1S/C22H30N6O2/c1-15(2)30-22(29)28-7-6-16-4-5-17(12-18(16)14-28)19-13-20(25-21(23)24-19)27-10-8-26(3)9-11-27/h4-5,12-13,15H,6-11,14H2,1-3H3,(H2,23,24,25)
InChIKeyPFBGURSDHNXSHK-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.38
Rot. Bonds3

About propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59496695) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59496695
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Namepropan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1
InChIInChI=1S/C22H30N6O2/c1-15(2)30-22(29)28-7-6-16-4-5-17(12-18(16)14-28)19-13-20(25-21(23)24-19)27-10-8-26(3)9-11-27/h4-5,12-13,15H,6-11,14H2,1-3H3,(H2,23,24,25)
InChIKeyPFBGURSDHNXSHK-UHFFFAOYSA-N
XLogP2.38
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59496695) is propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)OC(=O)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1.
What is the InChIKey of propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PFBGURSDHNXSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15(2)30-22(29)28-7-6-16-4-5-17(12-18(16)14-28)19-13-20(25-21(23)24-19)27-10-8-26(3)9-11-27/h4-5,12-13,15H,6-11,14H2,1-3H3,(H2,23,24,25).
What are the key properties of propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59496695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).