tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate

C29H27N9O3 — CID 137381846

IUPACtert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc2[nH]ncc2c1)c1ccnc(-c2ccc3c(c2)CN(C(=O)Nc2ccnnc2)C3)n1
InChIInChI=1S/C29H27N9O3/c1-29(2,3)41-28(40)38(23-6-7-24-20(13-23)14-33-36-24)25-9-10-30-26(35-25)18-4-5-19-16-37(17-21(19)12-18)27(39)34-22-8-11-31-32-15-22/h4-15H,16-17H2,1-3H3,(H,33,36)(H,31,34,39)
InChIKeyHHBJTKNRWMKJDS-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate

tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate (PubChem CID 137381846) has the molecular formula C29H27N9O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate
PubChem CID137381846
Molecular FormulaC29H27N9O3
Molecular Weight549.60 g/mol
Exact Mass549.22
IUPAC Nametert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc2[nH]ncc2c1)c1ccnc(-c2ccc3c(c2)CN(C(=O)Nc2ccnnc2)C3)n1
InChIInChI=1S/C29H27N9O3/c1-29(2,3)41-28(40)38(23-6-7-24-20(13-23)14-33-36-24)25-9-10-30-26(35-25)18-4-5-19-16-37(17-21(19)12-18)27(39)34-22-8-11-31-32-15-22/h4-15H,16-17H2,1-3H3,(H,33,36)(H,31,34,39)
InChIKeyHHBJTKNRWMKJDS-UHFFFAOYSA-N
XLogP5.43
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide
CID 146047243
2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal
CID 146588163
tert-butyl N-(2-chloropyrimidin-4-yl)-N-(6-methyl-1H-indazol-5-yl)carbamate
CID 141413175
5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137369561
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide
CID 137369535
N-(1H-indazol-5-yl)-3-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxamide
CID 166207967
tert-butyl (2R)-2-(1H-indazole-5-carbonylamino)propanoate
CID 80999514
6-[4-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137370324
tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate
CID 139474968
N-tert-butyl-1H-indazole-5-carboxamide
CID 22933425
tert-butyl N-[4-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-N-methylcarbamate
CID 90403309
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide
CID 137381918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate (CID 137381846) is tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)N(c1ccc2[nH]ncc2c1)c1ccnc(-c2ccc3c(c2)CN(C(=O)Nc2ccnnc2)C3)n1.
What is the InChIKey of tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate?
The InChIKey is HHBJTKNRWMKJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O3/c1-29(2,3)41-28(40)38(23-6-7-24-20(13-23)14-33-36-24)25-9-10-30-26(35-25)18-4-5-19-16-37(17-21(19)12-18)27(39)34-22-8-11-31-32-15-22/h4-15H,16-17H2,1-3H3,(H,33,36)(H,31,34,39).
What are the key properties of tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate?
tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate has a molecular weight of 549.60 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-indazol-5-yl)-N-[2-[2-(pyridazin-4-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 137381846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).