N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

C25H28N6O — CID 69097715

IUPACN-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(OCCN3CCCC3)c12
InChIInChI=1S/C25H28N6O/c1-17-7-5-8-19-15-21(30-25(22(17)19)32-14-13-31-11-3-4-12-31)18(2)29-24-23-20(27-16-28-24)9-6-10-26-23/h5-10,15-16,18H,3-4,11-14H2,1-2H3,(H,27,28,29)/t18-/m0/s1
InChIKeyZQJKDRIXTPXWEP-SFHVURJKSA-N
MW428.54 g/mol
LogP4.53
Rot. Bonds7

About N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 69097715) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID69097715
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC NameN-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(OCCN3CCCC3)c12
InChIInChI=1S/C25H28N6O/c1-17-7-5-8-19-15-21(30-25(22(17)19)32-14-13-31-11-3-4-12-31)18(2)29-24-23-20(27-16-28-24)9-6-10-26-23/h5-10,15-16,18H,3-4,11-14H2,1-2H3,(H,27,28,29)/t18-/m0/s1
InChIKeyZQJKDRIXTPXWEP-SFHVURJKSA-N
XLogP4.53
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.53
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-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (CID 69097715) is N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is Cc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(OCCN3CCCC3)c12.
What is the InChIKey of N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is ZQJKDRIXTPXWEP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N6O/c1-17-7-5-8-19-15-21(30-25(22(17)19)32-14-13-31-11-3-4-12-31)18(2)29-24-23-20(27-16-28-24)9-6-10-26-23/h5-10,15-16,18H,3-4,11-14H2,1-2H3,(H,27,28,29)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 428.54 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 69097715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).