tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine

C42H53ClN12O3 — CID 167670636

About tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine (PubChem CID 167670636) has the molecular formula C42H53ClN12O3 and a molecular weight of 809.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine
• PubChem CID: 167670636
• Molecular Formula: C42H53ClN12O3
• Molecular Weight: 809.42 g/mol
• Exact Mass: 808.41
• IUPAC Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](N)C1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(N[C@@H]2CCNC2)c2ccc(-c3ccn[nH]3)cc2n1
• InChI: InChI=1S/C17H17ClN4O.C16H18N6.C9H18N2O2/c18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;17-16-8-15(20-11-3-5-18-9-11)12-2-1-10(7-14(12)21-16)13-4-6-19-22-13;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-7,9-10,17H,1-3,8H2,(H2,19,21);1-2,4,6-8,11,18H,3,5,9H2,(H,19,22)(H3,17,20,21);7H,4-6,10H2,1-3H3/t;11-;7-/m.10/s1
• InChIKey: UBETVGQREPLXML-BKOMHDNISA-N
• XLogP: 6.97
• TPSA: 213.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	809.42
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine?

The IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine (CID 167670636) is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine.

What is the SMILES notation for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine?

The canonical SMILES for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine is CC(C)(C)OC(=O)N1CC[C@H](N)C1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(N[C@@H]2CCNC2)c2ccc(-c3ccn[nH]3)cc2n1.

What is the InChIKey of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine?

The InChIKey is UBETVGQREPLXML-BKOMHDNISA-N. The full InChI is InChI=1S/C17H17ClN4O.C16H18N6.C9H18N2O2/c18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;17-16-8-15(20-11-3-5-18-9-11)12-2-1-10(7-14(12)21-16)13-4-6-19-22-13;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-7,9-10,17H,1-3,8H2,(H2,19,21);1-2,4,6-8,11,18H,3,5,9H2,(H,19,22)(H3,17,20,21);7H,4-6,10H2,1-3H3/t;11-;7-/m.10/s1.

What are the key properties of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine?

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine has a molecular weight of 809.42 g/mol, XLogP of 6.97, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;7-(1H-pyrazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]quinoline-2,4-diamine is sourced from PubChem (CID 167670636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).