N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide

C43H43N9O4 — CID 129159050

IUPACN-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide
SMILESCc1c(NC(=O)C2CCOCC2)cncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.Cc1nc(N)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H26N4O3.C18H17N5O/c1-15-21(13-26-14-22(15)28-24(30)17-6-8-32-9-7-17)19-5-4-18-11-23(27-12-20(18)10-19)29-25(31)16-2-3-16;1-10-15(9-21-18(19)22-10)13-5-4-12-7-16(20-8-14(12)6-13)23-17(24)11-2-3-11/h4-5,10-14,16-17H,2-3,6-9H2,1H3,(H,28,30)(H,27,29,31);4-9,11H,2-3H2,1H3,(H2,19,21,22)(H,20,23,24)
InChIKeyUDTRCSZINGPCFN-UHFFFAOYSA-N
MW749.88 g/mol
LogP7.25
Rot. Bonds8

About N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide

N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide (PubChem CID 129159050) has the molecular formula C43H43N9O4 and a molecular weight of 749.88 g/mol. Its IUPAC name is N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide
PubChem CID129159050
Molecular FormulaC43H43N9O4
Molecular Weight749.88 g/mol
Exact Mass749.34
IUPAC NameN-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide
SMILESCc1c(NC(=O)C2CCOCC2)cncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.Cc1nc(N)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H26N4O3.C18H17N5O/c1-15-21(13-26-14-22(15)28-24(30)17-6-8-32-9-7-17)19-5-4-18-11-23(27-12-20(18)10-19)29-25(31)16-2-3-16;1-10-15(9-21-18(19)22-10)13-5-4-12-7-16(20-8-14(12)6-13)23-17(24)11-2-3-11/h4-5,10-14,16-17H,2-3,6-9H2,1H3,(H,28,30)(H,27,29,31);4-9,11H,2-3H2,1H3,(H2,19,21,22)(H,20,23,24)
InChIKeyUDTRCSZINGPCFN-UHFFFAOYSA-N
XLogP7.25
TPSA187.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.88
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide?
The IUPAC name of N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide (CID 129159050) is N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide.
What is the SMILES notation for N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide?
The canonical SMILES for N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide is Cc1c(NC(=O)C2CCOCC2)cncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.Cc1nc(N)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide?
The InChIKey is UDTRCSZINGPCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3.C18H17N5O/c1-15-21(13-26-14-22(15)28-24(30)17-6-8-32-9-7-17)19-5-4-18-11-23(27-12-20(18)10-19)29-25(31)16-2-3-16;1-10-15(9-21-18(19)22-10)13-5-4-12-7-16(20-8-14(12)6-13)23-17(24)11-2-3-11/h4-5,10-14,16-17H,2-3,6-9H2,1H3,(H,28,30)(H,27,29,31);4-9,11H,2-3H2,1H3,(H2,19,21,22)(H,20,23,24).
What are the key properties of N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide?
N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide has a molecular weight of 749.88 g/mol, XLogP of 7.25, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-3-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 129159050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).