tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate

C31H46N8O3 — CID 167063467

About tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate (PubChem CID 167063467) has the molecular formula C31H46N8O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 167063467
• Molecular Formula: C31H46N8O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.37
• IUPAC Name: tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
• SMILES: CN/C(N)=C(/C=C(\N)c1ccccc1O)N1CCN(c2ncc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)CC1
• InChI: InChI=1S/C31H46N8O3/c1-31(2,3)42-30(41)39-13-11-22(12-14-39)9-10-23-20-35-29(36-21-23)38-17-15-37(16-18-38)26(28(33)34-4)19-25(32)24-7-5-6-8-27(24)40/h5-8,19-22,34,40H,9-18,32-33H2,1-4H3/b25-19-,28-26-
• InChIKey: MOPNGSYCKQAKEJ-ONFBBOGFSA-N
• XLogP: 3.23
• TPSA: 146.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate (CID 167063467) is tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate is CN/C(N)=C(/C=C(\N)c1ccccc1O)N1CCN(c2ncc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is MOPNGSYCKQAKEJ-ONFBBOGFSA-N. The full InChI is InChI=1S/C31H46N8O3/c1-31(2,3)42-30(41)39-13-11-22(12-14-39)9-10-23-20-35-29(36-21-23)38-17-15-37(16-18-38)26(28(33)34-4)19-25(32)24-7-5-6-8-27(24)40/h5-8,19-22,34,40H,9-18,32-33H2,1-4H3/b25-19-,28-26-.

What are the key properties of tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 578.76 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167063467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).