4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde

C29H33ClFN7O2 — CID 142543000

About 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde

4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde (PubChem CID 142543000) has the molecular formula C29H33ClFN7O2 and a molecular weight of 566.08 g/mol. Its IUPAC name is 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde
• PubChem CID: 142543000
• Molecular Formula: C29H33ClFN7O2
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.24
• IUPAC Name: 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde
• SMILES: C=C/C=C(\C(=C)F)c1nc2c(cc1Cl)c(N1CCN(C=O)CC1C)nc(=O)n2-c1c(C(C)C)ncnc1C(C)C
• InChI: InChI=1S/C29H33ClFN7O2/c1-8-9-20(19(7)31)25-22(30)12-21-27(37-11-10-36(15-39)13-18(37)6)35-29(40)38(28(21)34-25)26-23(16(2)3)32-14-33-24(26)17(4)5/h8-9,12,14-18H,1,7,10-11,13H2,2-6H3/b20-9+
• InChIKey: HLQZYRHTWPWDPJ-AWQFTUOYSA-N
• XLogP: 5.19
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde?

The IUPAC name of 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde (CID 142543000) is 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde.

What is the SMILES notation for 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde?

The canonical SMILES for 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde is C=C/C=C(\C(=C)F)c1nc2c(cc1Cl)c(N1CCN(C=O)CC1C)nc(=O)n2-c1c(C(C)C)ncnc1C(C)C.

What is the InChIKey of 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde?

The InChIKey is HLQZYRHTWPWDPJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O2/c1-8-9-20(19(7)31)25-22(30)12-21-27(37-11-10-36(15-39)13-18(37)6)35-29(40)38(28(21)34-25)26-23(16(2)3)32-14-33-24(26)17(4)5/h8-9,12,14-18H,1,7,10-11,13H2,2-6H3/b20-9+.

What are the key properties of 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde?

4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde has a molecular weight of 566.08 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 142543000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).