tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C30H35F2N7O3 — CID 154643960

IUPACtert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(-c3ccccc3F)c(F)c2n1
InChIInChI=1S/C30H35F2N7O3/c1-30(2,3)42-29(40)39-15-14-38(17-19(39)11-12-33)27-22-16-34-25(21-9-5-6-10-23(21)31)24(32)26(22)35-28(36-27)41-18-20-8-7-13-37(20)4/h5-6,9-10,16,19-20H,7-8,11,13-15,17-18H2,1-4H3/t19-,20-/m0/s1
InChIKeyFPXYTUMYOQPRTO-PMACEKPBSA-N
MW579.65 g/mol
LogP4.78
Rot. Bonds6

About tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 154643960) has the molecular formula C30H35F2N7O3 and a molecular weight of 579.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID154643960
Molecular FormulaC30H35F2N7O3
Molecular Weight579.65 g/mol
Exact Mass579.28
IUPAC Nametert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(-c3ccccc3F)c(F)c2n1
InChIInChI=1S/C30H35F2N7O3/c1-30(2,3)42-29(40)39-15-14-38(17-19(39)11-12-33)27-22-16-34-25(21-9-5-6-10-23(21)31)24(32)26(22)35-28(36-27)41-18-20-8-7-13-37(20)4/h5-6,9-10,16,19-20H,7-8,11,13-15,17-18H2,1-4H3/t19-,20-/m0/s1
InChIKeyFPXYTUMYOQPRTO-PMACEKPBSA-N
XLogP4.78
TPSA107.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

US20230279025, Example 117
CID 156124689
US11453683, Example 192
CID 156124928
tert-butyl (1R,5S)-3-(7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156125013
US20240109893, Example 3
CID 162719733
US20240109893, Example 1
CID 162719747
US20240109893, Example 2
CID 162719756
US20240109893, Example 873
CID 167139495
US20240109893, Example 10
CID 167139861
US20250019387, Example 297
CID 168261319
2-[(2S)-1-[(E)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 169127679
2-[(2S)-1-[(E)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 169127727
2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-methoxypyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
CID 169127804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 154643960) is tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cnc(-c3ccccc3F)c(F)c2n1.
What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is FPXYTUMYOQPRTO-PMACEKPBSA-N. The full InChI is InChI=1S/C30H35F2N7O3/c1-30(2,3)42-29(40)39-15-14-38(17-19(39)11-12-33)27-22-16-34-25(21-9-5-6-10-23(21)31)24(32)26(22)35-28(36-27)41-18-20-8-7-13-37(20)4/h5-6,9-10,16,19-20H,7-8,11,13-15,17-18H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 579.65 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 154643960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).