4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine

C22H30N6 — CID 117088919

IUPAC4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nccc3ccccc23)nc1NCCN(C(C)C)C(C)C
InChIInChI=1S/C22H30N6/c1-15(2)28(16(3)4)13-12-24-20-17(5)14-25-22(26-20)27-21-19-9-7-6-8-18(19)10-11-23-21/h6-11,14-16H,12-13H2,1-5H3,(H2,23,24,25,26,27)
InChIKeyKXSBOJVXBQRCNB-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.61
Rot. Bonds8

About 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine

4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine (PubChem CID 117088919) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
PubChem CID117088919
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nccc3ccccc23)nc1NCCN(C(C)C)C(C)C
InChIInChI=1S/C22H30N6/c1-15(2)28(16(3)4)13-12-24-20-17(5)14-25-22(26-20)27-21-19-9-7-6-8-18(19)10-11-23-21/h6-11,14-16H,12-13H2,1-5H3,(H2,23,24,25,26,27)
InChIKeyKXSBOJVXBQRCNB-UHFFFAOYSA-N
XLogP4.61
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine (CID 117088919) is 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2nccc3ccccc23)nc1NCCN(C(C)C)C(C)C.
What is the InChIKey of 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine?
The InChIKey is KXSBOJVXBQRCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6/c1-15(2)28(16(3)4)13-12-24-20-17(5)14-25-22(26-20)27-21-19-9-7-6-8-18(19)10-11-23-21/h6-11,14-16H,12-13H2,1-5H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine?
4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine has a molecular weight of 378.52 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 117088919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).