N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

C25H29ClN6O — CID 69097675

IUPACN-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)N1CCC(Oc2nc([C@H](C)Nc3ccnc4ccnn34)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C25H29ClN6O/c1-16(2)31-13-9-19(10-14-31)33-25-24-18(5-4-6-20(24)26)15-21(30-25)17(3)29-23-7-11-27-22-8-12-28-32(22)23/h4-8,11-12,15-17,19,29H,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyGIMWHCHOTWSKAK-KRWDZBQOSA-N
MW465.00 g/mol
LogP5.36
Rot. Bonds6

About N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 69097675) has the molecular formula C25H29ClN6O and a molecular weight of 465.00 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID69097675
Molecular FormulaC25H29ClN6O
Molecular Weight465.00 g/mol
Exact Mass464.21
IUPAC NameN-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)N1CCC(Oc2nc([C@H](C)Nc3ccnc4ccnn34)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C25H29ClN6O/c1-16(2)31-13-9-19(10-14-31)33-25-24-18(5-4-6-20(24)26)15-21(30-25)17(3)29-23-7-11-27-22-8-12-28-32(22)23/h4-8,11-12,15-17,19,29H,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyGIMWHCHOTWSKAK-KRWDZBQOSA-N
XLogP5.36
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 69097675) is N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is CC(C)N1CCC(Oc2nc([C@H](C)Nc3ccnc4ccnn34)cc3cccc(Cl)c23)CC1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is GIMWHCHOTWSKAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29ClN6O/c1-16(2)31-13-9-19(10-14-31)33-25-24-18(5-4-6-20(24)26)15-21(30-25)17(3)29-23-7-11-27-22-8-12-28-32(22)23/h4-8,11-12,15-17,19,29H,9-10,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 465.00 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 69097675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).