(2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C32H42N8O5 — CID 72948672

About (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 72948672) has the molecular formula C32H42N8O5 and a molecular weight of 618.74 g/mol. Its IUPAC name is (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 72948672
• Molecular Formula: C32H42N8O5
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.33
• IUPAC Name: (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Nc2nccc(Oc3cccc(N)c3)n2)c(OC)c1)C(C)(C)C
• InChI: InChI=1S/C32H42N8O5/c1-19(34-5)28(41)39-27(32(2,3)4)30(43)40-16-8-11-24(40)29(42)36-21-12-13-23(25(18-21)44-6)37-31-35-15-14-26(38-31)45-22-10-7-9-20(33)17-22/h7,9-10,12-15,17-19,24,27,34H,8,11,16,33H2,1-6H3,(H,36,42)(H,39,41)(H,35,37,38)/t19-,24+,27+/m0/s1
• InChIKey: FSMXOVZCBJPOHC-MQMJORGGSA-N
• XLogP: 3.67
• TPSA: 172.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 72948672) is (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Nc2nccc(Oc3cccc(N)c3)n2)c(OC)c1)C(C)(C)C.

What is the InChIKey of (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is FSMXOVZCBJPOHC-MQMJORGGSA-N. The full InChI is InChI=1S/C32H42N8O5/c1-19(34-5)28(41)39-27(32(2,3)4)30(43)40-16-8-11-24(40)29(42)36-21-12-13-23(25(18-21)44-6)37-31-35-15-14-26(38-31)45-22-10-7-9-20(33)17-22/h7,9-10,12-15,17-19,24,27,34H,8,11,16,33H2,1-6H3,(H,36,42)(H,39,41)(H,35,37,38)/t19-,24+,27+/m0/s1.

What are the key properties of (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

(2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 618.74 g/mol, XLogP of 3.67, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[[4-(3-aminophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72948672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).