tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate

C24H35N7O3 — CID 142595653

IUPACtert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3C=C(CC#N)N(C(=O)OC(C)(C)C)CC3)n1)CCNC2
InChIInChI=1S/C24H35N7O3/c1-24(2,3)34-23(32)31-13-12-30(15-17(31)7-9-25)21-19-8-10-26-14-20(19)27-22(28-21)33-16-18-6-5-11-29(18)4/h15,18,26H,5-8,10-14,16H2,1-4H3/t18-/m0/s1
InChIKeyUNKNFPAMFREFDC-SFHVURJKSA-N
MW469.59 g/mol
LogP2.41
Rot. Bonds5

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

tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate (PubChem CID 142595653) has the molecular formula C24H35N7O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate
PubChem CID142595653
Molecular FormulaC24H35N7O3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC Nametert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3C=C(CC#N)N(C(=O)OC(C)(C)C)CC3)n1)CCNC2
InChIInChI=1S/C24H35N7O3/c1-24(2,3)34-23(32)31-13-12-30(15-17(31)7-9-25)21-19-8-10-26-14-20(19)27-22(28-21)33-16-18-6-5-11-29(18)4/h15,18,26H,5-8,10-14,16H2,1-4H3/t18-/m0/s1
InChIKeyUNKNFPAMFREFDC-SFHVURJKSA-N
XLogP2.41
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate with MolForge

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Related Compounds

4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 174149412
2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 154627855
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851700
tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 166064503
tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate
CID 162382787
tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138610988
tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175579712
benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 134326362
tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158570309
2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile
CID 142595600
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638340
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate?
The IUPAC name of tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate (CID 142595653) is tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3C=C(CC#N)N(C(=O)OC(C)(C)C)CC3)n1)CCNC2.
What is the InChIKey of tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate?
The InChIKey is UNKNFPAMFREFDC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35N7O3/c1-24(2,3)34-23(32)31-13-12-30(15-17(31)7-9-25)21-19-8-10-26-14-20(19)27-22(28-21)33-16-18-6-5-11-29(18)4/h15,18,26H,5-8,10-14,16H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate?
tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate is sourced from PubChem (CID 142595653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).