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

C25H23N7O — CID 71232701

IUPAC2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C25H23N7O/c1-15(30-24-23-20(27-14-28-24)7-4-10-26-23)21-11-16-5-3-6-19(17-12-29-31(2)13-17)22(16)25(33)32(21)18-8-9-18/h3-7,10-15,18H,8-9H2,1-2H3,(H,27,28,30)/t15-/m0/s1
InChIKeyUBZAVTYRVFXFAX-HNNXBMFYSA-N
MW437.51 g/mol
LogP4.25
Rot. Bonds5

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

2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71232701) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID71232701
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C25H23N7O/c1-15(30-24-23-20(27-14-28-24)7-4-10-26-23)21-11-16-5-3-6-19(17-12-29-31(2)13-17)22(16)25(33)32(21)18-8-9-18/h3-7,10-15,18H,8-9H2,1-2H3,(H,27,28,30)/t15-/m0/s1
InChIKeyUBZAVTYRVFXFAX-HNNXBMFYSA-N
XLogP4.25
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (CID 71232701) is 2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.
What is the InChIKey of 2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is UBZAVTYRVFXFAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23N7O/c1-15(30-24-23-20(27-14-28-24)7-4-10-26-23)21-11-16-5-3-6-19(17-12-29-31(2)13-17)22(16)25(33)32(21)18-8-9-18/h3-7,10-15,18H,8-9H2,1-2H3,(H,27,28,30)/t15-/m0/s1.
What are the key properties of 2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 437.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71232701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).