tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine

C35H44Cl2N10O2 — CID 160997485

IUPACtert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.Clc1cccc(Nc2nccc(NC[C@@H]3CCCN3)n2)c1
InChIInChI=1S/C20H26ClN5O2.C15H18ClN5/c1-20(2,3)28-19(27)26-11-5-8-16(26)13-23-17-9-10-22-18(25-17)24-15-7-4-6-14(21)12-15;16-11-3-1-4-12(9-11)20-15-18-8-6-14(21-15)19-10-13-5-2-7-17-13/h4,6-7,9-10,12,16H,5,8,11,13H2,1-3H3,(H2,22,23,24,25);1,3-4,6,8-9,13,17H,2,5,7,10H2,(H2,18,19,20,21)/t16-;13-/m00/s1
InChIKeyTVLBCKBWXQPVLP-HQUXEWOTSA-N
MW707.71 g/mol
LogP7.72
Rot. Bonds10

About tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine

tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 160997485) has the molecular formula C35H44Cl2N10O2 and a molecular weight of 707.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
PubChem CID160997485
Molecular FormulaC35H44Cl2N10O2
Molecular Weight707.71 g/mol
Exact Mass706.30
IUPAC Nametert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.Clc1cccc(Nc2nccc(NC[C@@H]3CCCN3)n2)c1
InChIInChI=1S/C20H26ClN5O2.C15H18ClN5/c1-20(2,3)28-19(27)26-11-5-8-16(26)13-23-17-9-10-22-18(25-17)24-15-7-4-6-14(21)12-15;16-11-3-1-4-12(9-11)20-15-18-8-6-14(21-15)19-10-13-5-2-7-17-13/h4,6-7,9-10,12,16H,5,8,11,13H2,1-3H3,(H2,22,23,24,25);1,3-4,6,8-9,13,17H,2,5,7,10H2,(H2,18,19,20,21)/t16-;13-/m00/s1
InChIKeyTVLBCKBWXQPVLP-HQUXEWOTSA-N
XLogP7.72
TPSA141.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.71
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine (CID 160997485) is tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.Clc1cccc(Nc2nccc(NC[C@@H]3CCCN3)n2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is TVLBCKBWXQPVLP-HQUXEWOTSA-N. The full InChI is InChI=1S/C20H26ClN5O2.C15H18ClN5/c1-20(2,3)28-19(27)26-11-5-8-16(26)13-23-17-9-10-22-18(25-17)24-15-7-4-6-14(21)12-15;16-11-3-1-4-12(9-11)20-15-18-8-6-14(21-15)19-10-13-5-2-7-17-13/h4,6-7,9-10,12,16H,5,8,11,13H2,1-3H3,(H2,22,23,24,25);1,3-4,6,8-9,13,17H,2,5,7,10H2,(H2,18,19,20,21)/t16-;13-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 707.71 g/mol, XLogP of 7.72, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 160997485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).