tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate

C25H40F2N6O5 — CID 142512727

IUPACtert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(NCC2CCC(O)CC2)n1
InChIInChI=1S/C25H40F2N6O5/c1-15(14-37-22(26)27)30-23-29-12-19(20(32-23)28-11-16-5-7-18(34)8-6-16)21(35)31-17-9-10-33(13-17)24(36)38-25(2,3)4/h12,15-18,22,34H,5-11,13-14H2,1-4H3,(H,31,35)(H2,28,29,30,32)/t15-,16?,17-,18?/m0/s1
InChIKeyNXHQTSYJGLFBFX-NALMEZQBSA-N
MW542.63 g/mol
LogP3.22
Rot. Bonds10

About tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 142512727) has the molecular formula C25H40F2N6O5 and a molecular weight of 542.63 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID142512727
Molecular FormulaC25H40F2N6O5
Molecular Weight542.63 g/mol
Exact Mass542.30
IUPAC Nametert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(NCC2CCC(O)CC2)n1
InChIInChI=1S/C25H40F2N6O5/c1-15(14-37-22(26)27)30-23-29-12-19(20(32-23)28-11-16-5-7-18(34)8-6-16)21(35)31-17-9-10-33(13-17)24(36)38-25(2,3)4/h12,15-18,22,34H,5-11,13-14H2,1-4H3,(H,31,35)(H2,28,29,30,32)/t15-,16?,17-,18?/m0/s1
InChIKeyNXHQTSYJGLFBFX-NALMEZQBSA-N
XLogP3.22
TPSA137.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 137399665
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399075
2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide
CID 123879476
4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 171482996
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 175562061
tert-butyl 4-[[4-(cyclohexylamino)-2-(2-hydroxyethylamino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 137399670
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 172648294
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
CID 137399567
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate (CID 142512727) is tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate is C[C@@H](COC(F)F)Nc1ncc(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(NCC2CCC(O)CC2)n1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is NXHQTSYJGLFBFX-NALMEZQBSA-N. The full InChI is InChI=1S/C25H40F2N6O5/c1-15(14-37-22(26)27)30-23-29-12-19(20(32-23)28-11-16-5-7-18(34)8-6-16)21(35)31-17-9-10-33(13-17)24(36)38-25(2,3)4/h12,15-18,22,34H,5-11,13-14H2,1-4H3,(H,31,35)(H2,28,29,30,32)/t15-,16?,17-,18?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 542.63 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142512727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).