tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C29H40N8O4 — CID 70112210

About tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 70112210) has the molecular formula C29H40N8O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 70112210
• Molecular Formula: C29H40N8O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.32
• IUPAC Name: tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: C[C@H](CCO)CCNC(=O)Nc1ccc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc2n1
• InChI: InChI=1S/C29H40N8O4/c1-20(12-18-38)11-13-30-27(39)34-24-10-5-21-19-31-26(35-25(21)33-24)32-22-6-8-23(9-7-22)36-14-16-37(17-15-36)28(40)41-29(2,3)4/h5-10,19-20,38H,11-18H2,1-4H3,(H3,30,31,32,33,34,35,39)/t20-/m0/s1
• InChIKey: OWIKEOHJYXJPSI-FQEVSTJZSA-N
• XLogP: 4.36
• TPSA: 144.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 70112210) is tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is C[C@H](CCO)CCNC(=O)Nc1ccc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc2n1.

What is the InChIKey of tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is OWIKEOHJYXJPSI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H40N8O4/c1-20(12-18-38)11-13-30-27(39)34-24-10-5-21-19-31-26(35-25(21)33-24)32-22-6-8-23(9-7-22)36-14-16-37(17-15-36)28(40)41-29(2,3)4/h5-10,19-20,38H,11-18H2,1-4H3,(H3,30,31,32,33,34,35,39)/t20-/m0/s1.

What are the key properties of tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[7-[[(3S)-5-hydroxy-3-methylpentyl]carbamoylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70112210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).