(2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide

C32H35N7O2 — CID 155049001

IUPAC(2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide
SMILESC=N/C(=C\C=C(/C)c1cnc2ncc(C3(c4ccc5ncccc5c4)CC3)n2c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C32H35N7O2/c1-20(9-11-25(33-5)28(40)38-27(29(41)34-6)31(2,3)4)22-17-36-30-37-18-26(39(30)19-22)32(13-14-32)23-10-12-24-21(16-23)8-7-15-35-24/h7-12,15-19,27H,5,13-14H2,1-4,6H3,(H,34,41)(H,38,40)/b20-9+,25-11-/t27-/m1/s1
InChIKeyIQAVSUAPJZZPGX-CHGGFNNASA-N
MW549.68 g/mol
LogP4.62
Rot. Bonds8

About (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide

(2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide (PubChem CID 155049001) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide
PubChem CID155049001
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name(2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide
SMILESC=N/C(=C\C=C(/C)c1cnc2ncc(C3(c4ccc5ncccc5c4)CC3)n2c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C32H35N7O2/c1-20(9-11-25(33-5)28(40)38-27(29(41)34-6)31(2,3)4)22-17-36-30-37-18-26(39(30)19-22)32(13-14-32)23-10-12-24-21(16-23)8-7-15-35-24/h7-12,15-19,27H,5,13-14H2,1-4,6H3,(H,34,41)(H,38,40)/b20-9+,25-11-/t27-/m1/s1
InChIKeyIQAVSUAPJZZPGX-CHGGFNNASA-N
XLogP4.62
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide (CID 155049001) is (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide is C=N/C(=C\C=C(/C)c1cnc2ncc(C3(c4ccc5ncccc5c4)CC3)n2c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C.
What is the InChIKey of (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide?
The InChIKey is IQAVSUAPJZZPGX-CHGGFNNASA-N. The full InChI is InChI=1S/C32H35N7O2/c1-20(9-11-25(33-5)28(40)38-27(29(41)34-6)31(2,3)4)22-17-36-30-37-18-26(39(30)19-22)32(13-14-32)23-10-12-24-21(16-23)8-7-15-35-24/h7-12,15-19,27H,5,13-14H2,1-4,6H3,(H,34,41)(H,38,40)/b20-9+,25-11-/t27-/m1/s1.
What are the key properties of (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide?
(2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide has a molecular weight of 549.68 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(methylideneamino)-5-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]hexa-2,4-dienamide is sourced from PubChem (CID 155049001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).