tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate

C44H46Cl2F2N10O4 — CID 175832591

IUPACtert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(Nc4cccc(Cl)c4F)ncnc3cn2)C1.CC(C)(C)OC(=O)N1CC[C@H](c2cc3c(Nc4cccc(Cl)c4F)ncnc3cn2)C1
InChIInChI=1S/2C22H23ClFN5O2/c2*1-22(2,3)31-21(30)29-8-7-13(11-29)17-9-14-18(10-25-17)26-12-27-20(14)28-16-6-4-5-15(23)19(16)24/h2*4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,26,27,28)/t13-;/m0./s1
InChIKeyKSKPBGCAMZSLQB-ZOWNYOTGSA-N
MW887.82 g/mol
LogP10.57
Rot. Bonds6

About tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate (PubChem CID 175832591) has the molecular formula C44H46Cl2F2N10O4 and a molecular weight of 887.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate
PubChem CID175832591
Molecular FormulaC44H46Cl2F2N10O4
Molecular Weight887.82 g/mol
Exact Mass886.30
IUPAC Nametert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(Nc4cccc(Cl)c4F)ncnc3cn2)C1.CC(C)(C)OC(=O)N1CC[C@H](c2cc3c(Nc4cccc(Cl)c4F)ncnc3cn2)C1
InChIInChI=1S/2C22H23ClFN5O2/c2*1-22(2,3)31-21(30)29-8-7-13(11-29)17-9-14-18(10-25-17)26-12-27-20(14)28-16-6-4-5-15(23)19(16)24/h2*4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,26,27,28)/t13-;/m0./s1
InChIKeyKSKPBGCAMZSLQB-ZOWNYOTGSA-N
XLogP10.57
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.82
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate (CID 175832591) is tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(Nc4cccc(Cl)c4F)ncnc3cn2)C1.CC(C)(C)OC(=O)N1CC[C@H](c2cc3c(Nc4cccc(Cl)c4F)ncnc3cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is KSKPBGCAMZSLQB-ZOWNYOTGSA-N. The full InChI is InChI=1S/2C22H23ClFN5O2/c2*1-22(2,3)31-21(30)29-8-7-13(11-29)17-9-14-18(10-25-17)26-12-27-20(14)28-16-6-4-5-15(23)19(16)24/h2*4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,26,27,28)/t13-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 887.82 g/mol, XLogP of 10.57, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175832591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).