N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine

C25H31N7O — CID 57329934

IUPACN-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C25H31N7O/c1-15(2)32-10-8-19(9-11-32)33-25-21-16(3)6-5-7-18(21)12-20(31-25)17(4)30-24-22-23(27-13-26-22)28-14-29-24/h5-7,12-15,17,19H,8-11H2,1-4H3,(H2,26,27,28,29,30)/t17-/m0/s1
InChIKeyAGKSUXRCGHTKIL-KRWDZBQOSA-N
MW445.57 g/mol
LogP4.63
Rot. Bonds6

About N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 57329934) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID57329934
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC NameN-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C25H31N7O/c1-15(2)32-10-8-19(9-11-32)33-25-21-16(3)6-5-7-18(21)12-20(31-25)17(4)30-24-22-23(27-13-26-22)28-14-29-24/h5-7,12-15,17,19H,8-11H2,1-4H3,(H2,26,27,28,29,30)/t17-/m0/s1
InChIKeyAGKSUXRCGHTKIL-KRWDZBQOSA-N
XLogP4.63
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 57329934) is N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)nc(OC3CCN(C(C)C)CC3)c12.
What is the InChIKey of N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is AGKSUXRCGHTKIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N7O/c1-15(2)32-10-8-19(9-11-32)33-25-21-16(3)6-5-7-18(21)12-20(31-25)17(4)30-24-22-23(27-13-26-22)28-14-29-24/h5-7,12-15,17,19H,8-11H2,1-4H3,(H2,26,27,28,29,30)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 445.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 57329934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).