tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate

C27H33N5O4 — CID 58102630

IUPACtert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Nc2nccc(-c3cccc(CO)c3)n2)ccc1N1CCOCC1
InChIInChI=1S/C27H33N5O4/c1-27(2,3)36-26(34)29-17-21-16-22(7-8-24(21)32-11-13-35-14-12-32)30-25-28-10-9-23(31-25)20-6-4-5-19(15-20)18-33/h4-10,15-16,33H,11-14,17-18H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyMLUQLNLKPZTMRR-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.24
Rot. Bonds7

About tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate

tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate (PubChem CID 58102630) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate
PubChem CID58102630
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Nametert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Nc2nccc(-c3cccc(CO)c3)n2)ccc1N1CCOCC1
InChIInChI=1S/C27H33N5O4/c1-27(2,3)36-26(34)29-17-21-16-22(7-8-24(21)32-11-13-35-14-12-32)30-25-28-10-9-23(31-25)20-6-4-5-19(15-20)18-33/h4-10,15-16,33H,11-14,17-18H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyMLUQLNLKPZTMRR-UHFFFAOYSA-N
XLogP4.24
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate with MolForge

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Related Compounds

4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid
CID 166871649
N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide
CID 163532698
tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate
CID 70252709
tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate
CID 71276742
tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 67114689
(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid
CID 123329798
1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid
CID 58102648
tert-butyl N-[3-[methyl-[[4-[2-[3-morpholin-4-yl-5-(2-oxoethyl)anilino]pyrimidin-4-yl]phenyl]methyl]amino]propyl]carbamate
CID 163445782
[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol
CID 11554376
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11553394
tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate
CID 118427957

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate (CID 58102630) is tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(Nc2nccc(-c3cccc(CO)c3)n2)ccc1N1CCOCC1.
What is the InChIKey of tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate?
The InChIKey is MLUQLNLKPZTMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-27(2,3)36-26(34)29-17-21-16-22(7-8-24(21)32-11-13-35-14-12-32)30-25-28-10-9-23(31-25)20-6-4-5-19(15-20)18-33/h4-10,15-16,33H,11-14,17-18H2,1-3H3,(H,29,34)(H,28,30,31).
What are the key properties of tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate?
tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate has a molecular weight of 491.59 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate is sourced from PubChem (CID 58102630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).