3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one

C26H23N9O — CID 139327943

IUPAC3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
SMILESCC#Cc1cccc2cc([C@H](C)Nc3ncnc(N)c3-c3nnn(C)n3)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H23N9O/c1-4-9-17-10-8-11-18-14-20(35(26(36)21(17)18)19-12-6-5-7-13-19)16(2)30-24-22(23(27)28-15-29-24)25-31-33-34(3)32-25/h5-8,10-16H,1-3H3,(H3,27,28,29,30)/t16-/m0/s1
InChIKeyMIDFRQAHANPUKQ-INIZCTEOSA-N
MW477.53 g/mol
LogP3.10
Rot. Bonds5

About 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one

3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one (PubChem CID 139327943) has the molecular formula C26H23N9O and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
PubChem CID139327943
Molecular FormulaC26H23N9O
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
SMILESCC#Cc1cccc2cc([C@H](C)Nc3ncnc(N)c3-c3nnn(C)n3)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H23N9O/c1-4-9-17-10-8-11-18-14-20(35(26(36)21(17)18)19-12-6-5-7-13-19)16(2)30-24-22(23(27)28-15-29-24)25-31-33-34(3)32-25/h5-8,10-16H,1-3H3,(H3,27,28,29,30)/t16-/m0/s1
InChIKeyMIDFRQAHANPUKQ-INIZCTEOSA-N
XLogP3.10
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
CID 139327956
3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-(1H-pyrazol-5-yl)isoquinolin-1-one
CID 175527785
2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-prop-1-ynylquinazolin-4-one
CID 139327872
2-amino-4-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
3-[(1S)-1-[[6-amino-5-[(E)-[[(Z)-ethylideneamino]-methylhydrazinylidene]methyl]pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
CID 172989223
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine
CID 144810828
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one
CID 175527676
3-[1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(5-fluoro-1H-pyrazol-3-yl)isoquinolin-1-one
CID 175527682
3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
CID 175527665
3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]propyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;butyl 5-[4-amino-6-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)propyl]amino]pyrimidin-5-yl]-2-methyl-1,2,4-triazole-3-carboxylate
CID 158446182
2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one (CID 139327943) is 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one is CC#Cc1cccc2cc([C@H](C)Nc3ncnc(N)c3-c3nnn(C)n3)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?
The InChIKey is MIDFRQAHANPUKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23N9O/c1-4-9-17-10-8-11-18-14-20(35(26(36)21(17)18)19-12-6-5-7-13-19)16(2)30-24-22(23(27)28-15-29-24)25-31-33-34(3)32-25/h5-8,10-16H,1-3H3,(H3,27,28,29,30)/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?
3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one has a molecular weight of 477.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one is sourced from PubChem (CID 139327943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).