benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate

C30H29N7O2 — CID 20626355

IUPACbenzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C30H29N7O2/c1-21-9-5-6-12-23(21)28-31-26(32-29-24-13-7-8-14-25(24)34-35-29)19-27(33-28)36-15-17-37(18-16-36)30(38)39-20-22-10-3-2-4-11-22/h2-14,19H,15-18,20H2,1H3,(H2,31,32,33,34,35)
InChIKeyJRJMWZMPWCFSBG-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.53
Rot. Bonds6

About benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 20626355) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID20626355
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Namebenzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C30H29N7O2/c1-21-9-5-6-12-23(21)28-31-26(32-29-24-13-7-8-14-25(24)34-35-29)19-27(33-28)36-15-17-37(18-16-36)30(38)39-20-22-10-3-2-4-11-22/h2-14,19H,15-18,20H2,1H3,(H2,31,32,33,34,35)
InChIKeyJRJMWZMPWCFSBG-UHFFFAOYSA-N
XLogP5.53
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70654958
benzyl N-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70654997
benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70690710
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 59474227
benzyl N-[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395360
benzyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 150949311
6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one
CID 24750564
benzyl N-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamate
CID 155515786
benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
CID 177375630
1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea
CID 166817777
Benzyl 4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxylate
CID 46045269
1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 20626216

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 20626355) is benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate is Cc1ccccc1-c1nc(Nc2n[nH]c3ccccc23)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1.
What is the InChIKey of benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JRJMWZMPWCFSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-21-9-5-6-12-23(21)28-31-26(32-29-24-13-7-8-14-25(24)34-35-29)19-27(33-28)36-15-17-37(18-16-36)30(38)39-20-22-10-3-2-4-11-22/h2-14,19H,15-18,20H2,1H3,(H2,31,32,33,34,35).
What are the key properties of benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 20626355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).