tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

C27H33N5O4 — CID 126455519

IUPACtert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)[C@H](O)C1
InChIInChI=1S/C27H33N5O4/c1-27(2,3)36-26(34)32-14-13-19(22(33)16-32)15-29-25-23(24(28)30-17-31-25)18-9-11-21(12-10-18)35-20-7-5-4-6-8-20/h4-12,17,19,22,33H,13-16H2,1-3H3,(H3,28,29,30,31)/t19-,22-/m1/s1
InChIKeyDNXLRHFJZXIHDW-DENIHFKCSA-N
MW491.59 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 126455519) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID126455519
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Nametert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)[C@H](O)C1
InChIInChI=1S/C27H33N5O4/c1-27(2,3)36-26(34)32-14-13-19(22(33)16-32)15-29-25-23(24(28)30-17-31-25)18-9-11-21(12-10-18)35-20-7-5-4-6-8-20/h4-12,17,19,22,33H,13-16H2,1-3H3,(H3,28,29,30,31)/t19-,22-/m1/s1
InChIKeyDNXLRHFJZXIHDW-DENIHFKCSA-N
XLogP4.55
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 78006688
1-[(3S,4S)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092952
tert-butyl 4-[[[6-amino-5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 170993433
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86721857
tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 90150186
tert-butyl 3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150333
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 71113572
[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 71092874
5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
CID 174725088

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 126455519) is tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)[C@H](O)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is DNXLRHFJZXIHDW-DENIHFKCSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-27(2,3)36-26(34)32-14-13-19(22(33)16-32)15-29-25-23(24(28)30-17-31-25)18-9-11-21(12-10-18)35-20-7-5-4-6-8-20/h4-12,17,19,22,33H,13-16H2,1-3H3,(H3,28,29,30,31)/t19-,22-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 126455519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).