tert-butyl (2S)-2-(cyanomethyl)-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

C24H36FN7O3 — CID 138611177

IUPACtert-butyl (2S)-2-(cyanomethyl)-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
SMILESCN1C[C@H](F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCNC2
InChIInChI=1S/C24H36FN7O3/c1-24(2,3)35-23(33)32-10-9-31(14-17(32)5-7-26)21-19-6-8-27-12-20(19)28-22(29-21)34-15-18-11-16(25)13-30(18)4/h16-18,27H,5-6,8-15H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyMQDZPYOKUIXRPH-SQNIBIBYSA-N
MW489.60 g/mol
LogP1.88
Rot. Bonds5

About tert-butyl (2S)-2-(cyanomethyl)-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

tert-butyl (2S)-2-(cyanomethyl)-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 (PubChem CID 138611177) has the molecular formula C24H36FN7O3 and a molecular weight of 489.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-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.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyanomethyl)-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
PubChem CID138611177
Molecular FormulaC24H36FN7O3
Molecular Weight489.60 g/mol
Exact Mass489.29
IUPAC Nametert-butyl (2S)-2-(cyanomethyl)-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
SMILESCN1C[C@H](F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCNC2
InChIInChI=1S/C24H36FN7O3/c1-24(2,3)35-23(33)32-10-9-31(14-17(32)5-7-26)21-19-6-8-27-12-20(19)28-22(29-21)34-15-18-11-16(25)13-30(18)4/h16-18,27H,5-6,8-15H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyMQDZPYOKUIXRPH-SQNIBIBYSA-N
XLogP1.88
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-(cyanomethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-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?
The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-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 138611177) is tert-butyl (2S)-2-(cyanomethyl)-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.
What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-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?
The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-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 is CN1C[C@H](F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCNC2.
What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-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?
The InChIKey is MQDZPYOKUIXRPH-SQNIBIBYSA-N. The full InChI is InChI=1S/C24H36FN7O3/c1-24(2,3)35-23(33)32-10-9-31(14-17(32)5-7-26)21-19-6-8-27-12-20(19)28-22(29-21)34-15-18-11-16(25)13-30(18)4/h16-18,27H,5-6,8-15H2,1-4H3/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-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?
tert-butyl (2S)-2-(cyanomethyl)-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 has a molecular weight of 489.60 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyanomethyl)-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 is sourced from PubChem (CID 138611177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).