7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide

C30H29N9O2 — CID 86625280

IUPAC7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide
SMILESCC(C)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cncc3cc(Oc4cc(N=[N+]=[N-])ncn4)ccc23)cc1
InChIInChI=1S/C30H29N9O2/c1-18(2)19-6-8-21(9-7-19)39-27(13-25(37-39)30(3,4)5)35-29(40)24-16-32-15-20-12-22(10-11-23(20)24)41-28-14-26(36-38-31)33-17-34-28/h6-18H,1-5H3,(H,35,40)
InChIKeyICCVSKJESBOTNB-UHFFFAOYSA-N
MW547.62 g/mol
LogP7.62
Rot. Bonds7

About 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide

7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide (PubChem CID 86625280) has the molecular formula C30H29N9O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide
PubChem CID86625280
Molecular FormulaC30H29N9O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC Name7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide
SMILESCC(C)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cncc3cc(Oc4cc(N=[N+]=[N-])ncn4)ccc23)cc1
InChIInChI=1S/C30H29N9O2/c1-18(2)19-6-8-21(9-7-19)39-27(13-25(37-39)30(3,4)5)35-29(40)24-16-32-15-20-12-22(10-11-23(20)24)41-28-14-26(36-38-31)33-17-34-28/h6-18H,1-5H3,(H,35,40)
InChIKeyICCVSKJESBOTNB-UHFFFAOYSA-N
XLogP7.62
TPSA143.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-8-yloxy)benzamide
CID 44133720
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556264
1-[4-[2-[(3-Amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 73296463
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide
CID 118152417
US11306081, Example 138
CID 137408527
US11306081, Example 137
CID 156361591
US11306081, Example 136
CID 156381015
3-((4-((4-(3-(3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)ureido)naphthalen-1-yl)oxy)pyrimidin-2-yl)amino)-N-(2-morpholinoethyl)benzamide
CID 73330722
5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide
CID 42398966
N,N-dimethyl-2-(4-(1-methyl-1H-pyrazol-3-ylamino)quinazolin-6-yloxy)nicotinamide
CID 45483589
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555616
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555620

Frequently Asked Questions

What is the IUPAC name of 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide?
The IUPAC name of 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide (CID 86625280) is 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide.
What is the SMILES notation for 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide?
The canonical SMILES for 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide is CC(C)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cncc3cc(Oc4cc(N=[N+]=[N-])ncn4)ccc23)cc1.
What is the InChIKey of 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide?
The InChIKey is ICCVSKJESBOTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O2/c1-18(2)19-6-8-21(9-7-19)39-27(13-25(37-39)30(3,4)5)35-29(40)24-16-32-15-20-12-22(10-11-23(20)24)41-28-14-26(36-38-31)33-17-34-28/h6-18H,1-5H3,(H,35,40).
What are the key properties of 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide?
7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-azidopyrimidin-4-yl)oxy-N-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]isoquinoline-4-carboxamide is sourced from PubChem (CID 86625280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).