tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate

C24H32F4N6O2 — CID 169429065

IUPACtert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1ncc2cc(C(F)F)nc(N[C@H]3CCCC3(F)F)c2n1
InChIInChI=1S/C24H32F4N6O2/c1-13-12-34(22(35)36-23(2,3)4)9-7-15(13)31-21-29-11-14-10-16(19(25)26)30-20(18(14)33-21)32-17-6-5-8-24(17,27)28/h10-11,13,15,17,19H,5-9,12H2,1-4H3,(H,30,32)(H,29,31,33)/t13-,15+,17+/m1/s1
InChIKeyIUCBKFYHAZXUSO-KMFMINBZSA-N
MW512.55 g/mol
LogP5.62
Rot. Bonds5

About tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate (PubChem CID 169429065) has the molecular formula C24H32F4N6O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate
PubChem CID169429065
Molecular FormulaC24H32F4N6O2
Molecular Weight512.55 g/mol
Exact Mass512.25
IUPAC Nametert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1ncc2cc(C(F)F)nc(N[C@H]3CCCC3(F)F)c2n1
InChIInChI=1S/C24H32F4N6O2/c1-13-12-34(22(35)36-23(2,3)4)9-7-15(13)31-21-29-11-14-10-16(19(25)26)30-20(18(14)33-21)32-17-6-5-8-24(17,27)28/h10-11,13,15,17,19H,5-9,12H2,1-4H3,(H,30,32)(H,29,31,33)/t13-,15+,17+/m1/s1
InChIKeyIUCBKFYHAZXUSO-KMFMINBZSA-N
XLogP5.62
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 170234582
tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate
CID 155223105
tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468905
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079
tert-butyl 4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidine-1-carboxylate;ethane
CID 155572371
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 171482996
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate (CID 169429065) is tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1ncc2cc(C(F)F)nc(N[C@H]3CCCC3(F)F)c2n1.
What is the InChIKey of tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate?
The InChIKey is IUCBKFYHAZXUSO-KMFMINBZSA-N. The full InChI is InChI=1S/C24H32F4N6O2/c1-13-12-34(22(35)36-23(2,3)4)9-7-15(13)31-21-29-11-14-10-16(19(25)26)30-20(18(14)33-21)32-17-6-5-8-24(17,27)28/h10-11,13,15,17,19H,5-9,12H2,1-4H3,(H,30,32)(H,29,31,33)/t13-,15+,17+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate has a molecular weight of 512.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[[8-[[(1S)-2,2-difluorocyclopentyl]amino]-6-(difluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169429065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).