tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine

C46H55N17O2 — CID 163526416

IUPACtert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine
SMILESCc1cnc(NC2CCCCC2)nc1-c1c[nH]c2cc(-c3nnnn3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2cc(-c3nnnn3C)ccc12
InChIInChI=1S/C25H31N9O2.C21H24N8/c1-15-12-27-23(28-17-7-6-10-34(14-17)24(35)36-25(2,3)4)29-21(15)19-13-26-20-11-16(8-9-18(19)20)22-30-31-32-33(22)5;1-13-11-23-21(24-15-6-4-3-5-7-15)25-19(13)17-12-22-18-10-14(8-9-16(17)18)20-26-27-28-29(20)2/h8-9,11-13,17,26H,6-7,10,14H2,1-5H3,(H,27,28,29);8-12,15,22H,3-7H2,1-2H3,(H,23,24,25)/t17-;/m0./s1
InChIKeyDPDQWHSQWJHPRP-LMOVPXPDSA-N
MW878.06 g/mol
LogP7.80
Rot. Bonds8

About tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine

tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine (PubChem CID 163526416) has the molecular formula C46H55N17O2 and a molecular weight of 878.06 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine
PubChem CID163526416
Molecular FormulaC46H55N17O2
Molecular Weight878.06 g/mol
Exact Mass877.47
IUPAC Nametert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine
SMILESCc1cnc(NC2CCCCC2)nc1-c1c[nH]c2cc(-c3nnnn3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2cc(-c3nnnn3C)ccc12
InChIInChI=1S/C25H31N9O2.C21H24N8/c1-15-12-27-23(28-17-7-6-10-34(14-17)24(35)36-25(2,3)4)29-21(15)19-13-26-20-11-16(8-9-18(19)20)22-30-31-32-33(22)5;1-13-11-23-21(24-15-6-4-3-5-7-15)25-19(13)17-12-22-18-10-14(8-9-16(17)18)20-26-27-28-29(20)2/h8-9,11-13,17,26H,6-7,10,14H2,1-5H3,(H,27,28,29);8-12,15,22H,3-7H2,1-2H3,(H,23,24,25)/t17-;/m0./s1
InChIKeyDPDQWHSQWJHPRP-LMOVPXPDSA-N
XLogP7.80
TPSA223.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.06
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine with MolForge

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Related Compounds

tert-butyl (3S)-3-[[4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751807
tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 172961867
tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751833
tert-butyl (3S)-3-[[4-[6-[(3R)-3-cyanopyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751793
tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751842
tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142624252
tert-butyl (3R)-3-[[4-(1H-indol-3-yl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]piperidine-1-carboxylate
CID 163210225
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
CID 163561932
tert-butyl (3S)-3-[[4-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;deuteriomethanethiol;methyl carbonochloridate;methyl 6-chloro-3-[5-methyl-2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 167601931
tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 129292911
tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 123890157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine?
The IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine (CID 163526416) is tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine?
The canonical SMILES for tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine is Cc1cnc(NC2CCCCC2)nc1-c1c[nH]c2cc(-c3nnnn3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2cc(-c3nnnn3C)ccc12.
What is the InChIKey of tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine?
The InChIKey is DPDQWHSQWJHPRP-LMOVPXPDSA-N. The full InChI is InChI=1S/C25H31N9O2.C21H24N8/c1-15-12-27-23(28-17-7-6-10-34(14-17)24(35)36-25(2,3)4)29-21(15)19-13-26-20-11-16(8-9-18(19)20)22-30-31-32-33(22)5;1-13-11-23-21(24-15-6-4-3-5-7-15)25-19(13)17-12-22-18-10-14(8-9-16(17)18)20-26-27-28-29(20)2/h8-9,11-13,17,26H,6-7,10,14H2,1-5H3,(H,27,28,29);8-12,15,22H,3-7H2,1-2H3,(H,23,24,25)/t17-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine?
tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine has a molecular weight of 878.06 g/mol, XLogP of 7.80, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 163526416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).