N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate

C30H35N8O3- — CID 86659179

IUPACN-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate
SMILESCNc1nc(-c2ccc3c(N(C(=O)[O-])C(C)(C)C)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIInChI=1S/C30H36N8O3/c1-18-11-12-20(27(39)32-21-9-7-6-8-10-21)17-37(18)25-16-23(33-28(31-5)34-25)19-13-14-22-24(15-19)35-36-26(22)38(29(40)41)30(2,3)4/h6-10,13-16,18,20H,11-12,17H2,1-5H3,(H,32,39)(H,35,36)(H,40,41)(H,31,33,34)/p-1/t18-,20+/m1/s1
InChIKeyUXPYYYUKJKTLFX-QUCCMNQESA-M
MW555.66 g/mol
LogP4.25
Rot. Bonds6

About N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate

N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate (PubChem CID 86659179) has the molecular formula C30H35N8O3- and a molecular weight of 555.66 g/mol. Its IUPAC name is N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate
PubChem CID86659179
Molecular FormulaC30H35N8O3-
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC NameN-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate
SMILESCNc1nc(-c2ccc3c(N(C(=O)[O-])C(C)(C)C)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIInChI=1S/C30H36N8O3/c1-18-11-12-20(27(39)32-21-9-7-6-8-10-21)17-37(18)25-16-23(33-28(31-5)34-25)19-13-14-22-24(15-19)35-36-26(22)38(29(40)41)30(2,3)4/h6-10,13-16,18,20H,11-12,17H2,1-5H3,(H,32,39)(H,35,36)(H,40,41)(H,31,33,34)/p-1/t18-,20+/m1/s1
InChIKeyUXPYYYUKJKTLFX-QUCCMNQESA-M
XLogP4.25
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
CID 90789888
(3R,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
CID 51357696
(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide
CID 46215297
(3S,6S)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
CID 73265231
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-(1-phenylethyl)piperidine-3-carboxamide
CID 58504810
(2S)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide
CID 118273263
4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-5-methylmorpholine-2-carboxamide
CID 90848853
(3S,6R)-1-(2-amino-6-chloropyrimidin-4-yl)-6-methyl-N-phenylpiperidine-3-carboxamide
CID 58504476
1-(2-amino-6-chloropyrimidin-4-yl)-6-methyl-N-phenylpiperidine-3-carboxamide
CID 76806824
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide
CID 46215129
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 58504603
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxamide
CID 58504399

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate (CID 86659179) is N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate is CNc1nc(-c2ccc3c(N(C(=O)[O-])C(C)(C)C)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1.
What is the InChIKey of N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate?
The InChIKey is UXPYYYUKJKTLFX-QUCCMNQESA-M. The full InChI is InChI=1S/C30H36N8O3/c1-18-11-12-20(27(39)32-21-9-7-6-8-10-21)17-37(18)25-16-23(33-28(31-5)34-25)19-13-14-22-24(15-19)35-36-26(22)38(29(40)41)30(2,3)4/h6-10,13-16,18,20H,11-12,17H2,1-5H3,(H,32,39)(H,35,36)(H,40,41)(H,31,33,34)/p-1/t18-,20+/m1/s1.
What are the key properties of N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate?
N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate has a molecular weight of 555.66 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[6-[2-(methylamino)-6-[(2R,5S)-2-methyl-5-(phenylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-yl]carbamate is sourced from PubChem (CID 86659179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).