[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

C27H26N8O2 — CID 69097737

IUPAC[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C27H26N8O2/c1-17(32-26-24-21(29-16-30-26)7-4-8-28-24)22-13-18-5-3-6-20(19-14-31-34(2)15-19)23(18)25(33-22)27(36)35-9-11-37-12-10-35/h3-8,13-17H,9-12H2,1-2H3,(H,29,30,32)/t17-/m0/s1
InChIKeyRMTUQAPRZPUUHH-KRWDZBQOSA-N
MW494.56 g/mol
LogP3.62
Rot. Bonds5

About [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (PubChem CID 69097737) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
PubChem CID69097737
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C27H26N8O2/c1-17(32-26-24-21(29-16-30-26)7-4-8-28-24)22-13-18-5-3-6-20(19-14-31-34(2)15-19)23(18)25(33-22)27(36)35-9-11-37-12-10-35/h3-8,13-17H,9-12H2,1-2H3,(H,29,30,32)/t17-/m0/s1
InChIKeyRMTUQAPRZPUUHH-KRWDZBQOSA-N
XLogP3.62
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (CID 69097737) is [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2CCOCC2)n1.
What is the InChIKey of [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is RMTUQAPRZPUUHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-17(32-26-24-21(29-16-30-26)7-4-8-28-24)22-13-18-5-3-6-20(19-14-31-34(2)15-19)23(18)25(33-22)27(36)35-9-11-37-12-10-35/h3-8,13-17H,9-12H2,1-2H3,(H,29,30,32)/t17-/m0/s1.
What are the key properties of [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 494.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 69097737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).