tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

C23H32F2N6O4 — CID 139300285

IUPACtert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)C1
InChIInChI=1S/C23H32F2N6O4/c1-22(2,3)35-21(33)30-10-7-17(13-30)34-19-12-18(26-15-4-8-23(24,25)9-5-15)27-20(28-19)31-11-6-16(14-32)29-31/h6,11-12,15,17,32H,4-5,7-10,13-14H2,1-3H3,(H,26,27,28)
InChIKeyOXKYHYCUIKCPBV-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.53
Rot. Bonds6

About tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 139300285) has the molecular formula C23H32F2N6O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID139300285
Molecular FormulaC23H32F2N6O4
Molecular Weight494.54 g/mol
Exact Mass494.25
IUPAC Nametert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)C1
InChIInChI=1S/C23H32F2N6O4/c1-22(2,3)35-21(33)30-10-7-17(13-30)34-19-12-18(26-15-4-8-23(24,25)9-5-15)27-20(28-19)31-11-6-16(14-32)29-31/h6,11-12,15,17,32H,4-5,7-10,13-14H2,1-3H3,(H,26,27,28)
InChIKeyOXKYHYCUIKCPBV-UHFFFAOYSA-N
XLogP3.53
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 97114475
ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate
CID 157345053
[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol
CID 158882051
N-(4,4-difluorocyclohexyl)-6-methoxy-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 139319894
tert-butyl (3S)-3-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 166114212
methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 158791506
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 66569866
tert-butyl (3S)-3-[(6-amino-4-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 170725757
tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 59507999
tert-butyl 3-[[5-(hydroxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 150009330
tert-butyl (3S)-3-[[6-amino-4-(difluoromethoxy)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 156563484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (CID 139300285) is tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)C1.
What is the InChIKey of tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is OXKYHYCUIKCPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N6O4/c1-22(2,3)35-21(33)30-10-7-17(13-30)34-19-12-18(26-15-4-8-23(24,25)9-5-15)27-20(28-19)31-11-6-16(14-32)29-31/h6,11-12,15,17,32H,4-5,7-10,13-14H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 494.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 139300285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).