2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide

C22H33F3N6O3 — CID 137399075

IUPAC2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)N[C@H]2CCN(CCF)C2)c(/N=C/C2CCC(O)CC2)n1
InChIInChI=1S/C22H33F3N6O3/c1-14(13-34-21(24)25)28-22-27-11-18(20(33)29-16-6-8-31(12-16)9-7-23)19(30-22)26-10-15-2-4-17(32)5-3-15/h10-11,14-17,21,32H,2-9,12-13H2,1H3,(H,29,33)(H,27,28,30)/b26-10+/t14-,15?,16-,17?/m0/s1
InChIKeyLHBCFISUHZTINR-MJQFEYIKSA-N
MW486.54 g/mol
LogP2.54
Rot. Bonds11

About 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide

2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide (PubChem CID 137399075) has the molecular formula C22H33F3N6O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
PubChem CID137399075
Molecular FormulaC22H33F3N6O3
Molecular Weight486.54 g/mol
Exact Mass486.26
IUPAC Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)N[C@H]2CCN(CCF)C2)c(/N=C/C2CCC(O)CC2)n1
InChIInChI=1S/C22H33F3N6O3/c1-14(13-34-21(24)25)28-22-27-11-18(20(33)29-16-6-8-31(12-16)9-7-23)19(30-22)26-10-15-2-4-17(32)5-3-15/h10-11,14-17,21,32H,2-9,12-13H2,1H3,(H,29,33)(H,27,28,30)/b26-10+/t14-,15?,16-,17?/m0/s1
InChIKeyLHBCFISUHZTINR-MJQFEYIKSA-N
XLogP2.54
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
CID 137399567
2-(butylamino)-N-[(2R)-1-(difluoromethoxy)propan-2-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399562
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
CID 137399625
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
2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399131
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
CID 137399120
4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 137399067
2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide
CID 123879476
[1-(2-fluoroethyl)piperidin-4-yl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146402992
methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
CID 137379965
2-(cyclopropylamino)-4-ethoxy-N-[(1R,4S)-4-hydroxycyclooctyl]pyrimidine-5-carboxamide
CID 173027050

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
The IUPAC name of 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) is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide is C[C@@H](COC(F)F)Nc1ncc(C(=O)N[C@H]2CCN(CCF)C2)c(/N=C/C2CCC(O)CC2)n1.
What is the InChIKey of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
The InChIKey is LHBCFISUHZTINR-MJQFEYIKSA-N. The full InChI is InChI=1S/C22H33F3N6O3/c1-14(13-34-21(24)25)28-22-27-11-18(20(33)29-16-6-8-31(12-16)9-7-23)19(30-22)26-10-15-2-4-17(32)5-3-15/h10-11,14-17,21,32H,2-9,12-13H2,1H3,(H,29,33)(H,27,28,30)/b26-10+/t14-,15?,16-,17?/m0/s1.
What are the key properties of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 2.54, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 137399075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).