2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid

C30H38N6O3 — CID 87381383

IUPAC2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCC1CCN(c2ccc(Nc3ncc(C=O)c(NCc4ccccc4)n3)cc2)CC1)C(=O)O
InChIInChI=1S/C30H38N6O3/c1-30(2,3)36(29(38)39)18-15-22-13-16-35(17-14-22)26-11-9-25(10-12-26)33-28-32-20-24(21-37)27(34-28)31-19-23-7-5-4-6-8-23/h4-12,20-22H,13-19H2,1-3H3,(H,38,39)(H2,31,32,33,34)
InChIKeyGUZHUOKYHMTYPX-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.03
Rot. Bonds10

About 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid

2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid (PubChem CID 87381383) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid
PubChem CID87381383
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCC1CCN(c2ccc(Nc3ncc(C=O)c(NCc4ccccc4)n3)cc2)CC1)C(=O)O
InChIInChI=1S/C30H38N6O3/c1-30(2,3)36(29(38)39)18-15-22-13-16-35(17-14-22)26-11-9-25(10-12-26)33-28-32-20-24(21-37)27(34-28)31-19-23-7-5-4-6-8-23/h4-12,20-22H,13-19H2,1-3H3,(H,38,39)(H2,31,32,33,34)
InChIKeyGUZHUOKYHMTYPX-UHFFFAOYSA-N
XLogP6.03
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-[2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethyl]carbamic acid
CID 155099792
4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014829
1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 159180199
1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 70880286
[3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid
CID 118420836
5-[[[1-[4-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
CID 175906858
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602
1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 134303347
5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117086891
N-[[4-[4-(4-propylpiperidin-1-yl)anilino]phenyl]methyl]acetamide
CID 168753006
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid (CID 87381383) is 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCC1CCN(c2ccc(Nc3ncc(C=O)c(NCc4ccccc4)n3)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid?
The InChIKey is GUZHUOKYHMTYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-30(2,3)36(29(38)39)18-15-22-13-16-35(17-14-22)26-11-9-25(10-12-26)33-28-32-20-24(21-37)27(34-28)31-19-23-7-5-4-6-8-23/h4-12,20-22H,13-19H2,1-3H3,(H,38,39)(H2,31,32,33,34).
What are the key properties of 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid?
2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid has a molecular weight of 530.67 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 87381383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).