tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C23H36F2N6O3 — CID 155678940

IUPACtert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC(F)F)nc3c2CCNC3)CC1
InChIInChI=1S/C23H36F2N6O3/c1-23(2,3)34-22(32)30-11-9-29(10-12-30)20-17-6-7-26-13-18(17)27-21(28-20)33-15-16-5-4-8-31(16)14-19(24)25/h16,19,26H,4-15H2,1-3H3/t16-/m0/s1
InChIKeyIVASJJNLHZTNMA-INIZCTEOSA-N
MW482.58 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155678940) has the molecular formula C23H36F2N6O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID155678940
Molecular FormulaC23H36F2N6O3
Molecular Weight482.58 g/mol
Exact Mass482.28
IUPAC Nametert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC(F)F)nc3c2CCNC3)CC1
InChIInChI=1S/C23H36F2N6O3/c1-23(2,3)34-22(32)30-11-9-29(10-12-30)20-17-6-7-26-13-18(17)27-21(28-20)33-15-16-5-4-8-31(16)14-19(24)25/h16,19,26H,4-15H2,1-3H3/t16-/m0/s1
InChIKeyIVASJJNLHZTNMA-INIZCTEOSA-N
XLogP2.29
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate 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

3-Methyl-8-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 56756317
8-(2-Amino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 56871374
tert-butyl 5,5-difluoro-2-(tetrahydro-2H-pyran-4-ylamino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 68294431
[(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
CID 68624375
[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
CID 68625172
[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid
CID 68625750
[(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid
CID 68626011
[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
CID 68626142
tert-butyl N-[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxobutan-2-yl]carbamate
CID 90994674
4-[2-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 132145006
(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 132145247
tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155678940) is tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC(F)F)nc3c2CCNC3)CC1.
What is the InChIKey of tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is IVASJJNLHZTNMA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H36F2N6O3/c1-23(2,3)34-22(32)30-11-9-29(10-12-30)20-17-6-7-26-13-18(17)27-21(28-20)33-15-16-5-4-8-31(16)14-19(24)25/h16,19,26H,4-15H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155678940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).