tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate

C32H37N5O3 — CID 53257822

IUPACtert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate
SMILESCOc1ccc2cc(-c3ccnc(NC4CCN(Cc5ccccc5)CC4)n3)cc(NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C32H37N5O3/c1-32(2,3)40-31(38)36-29-19-24(18-23-10-11-26(39-4)20-27(23)29)28-12-15-33-30(35-28)34-25-13-16-37(17-14-25)21-22-8-6-5-7-9-22/h5-12,15,18-20,25H,13-14,16-17,21H2,1-4H3,(H,36,38)(H,33,34,35)
InChIKeySBWLKKNBLKSISL-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.73
Rot. Bonds7

About tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate

tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate (PubChem CID 53257822) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate
PubChem CID53257822
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Nametert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate
SMILESCOc1ccc2cc(-c3ccnc(NC4CCN(Cc5ccccc5)CC4)n3)cc(NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C32H37N5O3/c1-32(2,3)40-31(38)36-29-19-24(18-23-10-11-26(39-4)20-27(23)29)28-12-15-33-30(35-28)34-25-13-16-37(17-14-25)21-22-8-6-5-7-9-22/h5-12,15,18-20,25H,13-14,16-17,21H2,1-4H3,(H,36,38)(H,33,34,35)
InChIKeySBWLKKNBLKSISL-UHFFFAOYSA-N
XLogP6.73
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine;4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
CID 159397738
3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 123573558
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine
CID 53258284
(2,4-dimethoxyphenyl)-[4-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 66552003
[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid
CID 67493714
N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine
CID 68730680
2-chloro-N-[7-methoxy-3-(2-methylpyrimidin-4-yl)naphthalen-1-yl]acetamide
CID 123395128
N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide
CID 58336427
2-N,4-N-bis(1-benzylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 117081882
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
4-N-(1-benzylpiperidin-4-yl)-6-N-cyclopentyl-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 134107688

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate (CID 53257822) is tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate is COc1ccc2cc(-c3ccnc(NC4CCN(Cc5ccccc5)CC4)n3)cc(NC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate?
The InChIKey is SBWLKKNBLKSISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-32(2,3)40-31(38)36-29-19-24(18-23-10-11-26(39-4)20-27(23)29)28-12-15-33-30(35-28)34-25-13-16-37(17-14-25)21-22-8-6-5-7-9-22/h5-12,15,18-20,25H,13-14,16-17,21H2,1-4H3,(H,36,38)(H,33,34,35).
What are the key properties of tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate?
tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate is sourced from PubChem (CID 53257822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).