N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C22H27N7S — CID 163936790

IUPACN-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCC1C=CC=C2C=C([C@H](C)Nc3ncnc4scnc34)N=C(N3CCN(C)CC3)C21
InChIInChI=1S/C22H27N7S/c1-14-5-4-6-16-11-17(27-21(18(14)16)29-9-7-28(3)8-10-29)15(2)26-20-19-22(24-12-23-20)30-13-25-19/h4-6,11-15,18H,7-10H2,1-3H3,(H,23,24,26)/t14?,15-,18?/m0/s1
InChIKeyRNMMIMFTURKHOM-CSLYMUCUSA-N
MW421.57 g/mol
LogP3.18
Rot. Bonds3

About N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 163936790) has the molecular formula C22H27N7S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID163936790
Molecular FormulaC22H27N7S
Molecular Weight421.57 g/mol
Exact Mass421.20
IUPAC NameN-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCC1C=CC=C2C=C([C@H](C)Nc3ncnc4scnc34)N=C(N3CCN(C)CC3)C21
InChIInChI=1S/C22H27N7S/c1-14-5-4-6-16-11-17(27-21(18(14)16)29-9-7-28(3)8-10-29)15(2)26-20-19-22(24-12-23-20)30-13-25-19/h4-6,11-15,18H,7-10H2,1-3H3,(H,23,24,26)/t14?,15-,18?/m0/s1
InChIKeyRNMMIMFTURKHOM-CSLYMUCUSA-N
XLogP3.18
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 163936790) is N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is CC1C=CC=C2C=C([C@H](C)Nc3ncnc4scnc34)N=C(N3CCN(C)CC3)C21.
What is the InChIKey of N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is RNMMIMFTURKHOM-CSLYMUCUSA-N. The full InChI is InChI=1S/C22H27N7S/c1-14-5-4-6-16-11-17(27-21(18(14)16)29-9-7-28(3)8-10-29)15(2)26-20-19-22(24-12-23-20)30-13-25-19/h4-6,11-15,18H,7-10H2,1-3H3,(H,23,24,26)/t14?,15-,18?/m0/s1.
What are the key properties of N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 421.57 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)-8,8a-dihydroisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 163936790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).