tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate

C23H32N6O4 — CID 57471974

IUPACtert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1
InChIInChI=1S/C23H32N6O4/c1-23(2,3)33-19(30)13-32-15-10-8-14(9-11-15)27-21-16(20(25)31)12-26-22(29-21)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,13,24H2,1-3H3,(H2,25,31)(H2,26,27,28,29)/t17-,18+/m0/s1
InChIKeyWSJUAKDSCWFDON-ZWKOTPCHSA-N
MW456.55 g/mol
LogP2.72
Rot. Bonds8

About tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate

tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate (PubChem CID 57471974) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate
PubChem CID57471974
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Nametert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1
InChIInChI=1S/C23H32N6O4/c1-23(2,3)33-19(30)13-32-15-10-8-14(9-11-15)27-21-16(20(25)31)12-26-22(29-21)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,13,24H2,1-3H3,(H2,25,31)(H2,26,27,28,29)/t17-,18+/m0/s1
InChIKeyWSJUAKDSCWFDON-ZWKOTPCHSA-N
XLogP2.72
TPSA154.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate 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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
CID 59199700
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
CID 57472000
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471966
2-[(2-aminocyclohexyl)amino]-4-(4-pyridin-3-ylanilino)pyrimidine-5-carboxamide
CID 75165400
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 46184610
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 46184856
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 57471866
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 71577948
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide
CID 57471946
4-anilino-2-[(2-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 123646313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate (CID 57471974) is tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate?
The InChIKey is WSJUAKDSCWFDON-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-23(2,3)33-19(30)13-32-15-10-8-14(9-11-15)27-21-16(20(25)31)12-26-22(29-21)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,13,24H2,1-3H3,(H2,25,31)(H2,26,27,28,29)/t17-,18+/m0/s1.
What are the key properties of tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate?
tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate has a molecular weight of 456.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate is sourced from PubChem (CID 57471974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).