tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C29H38N8O3 — CID 10230834

IUPACtert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4ccc(NC(=O)NC5CCCCC5)nc4n3)cc2)CC1
InChIInChI=1S/C29H38N8O3/c1-29(2,3)40-28(39)37-17-15-36(16-18-37)23-12-10-22(11-13-23)31-26-30-19-20-9-14-24(33-25(20)35-26)34-27(38)32-21-7-5-4-6-8-21/h9-14,19,21H,4-8,15-18H2,1-3H3,(H3,30,31,32,33,34,35,38)
InChIKeyQYODGURZVDETMS-UHFFFAOYSA-N
MW546.68 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 10230834) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID10230834
Molecular FormulaC29H38N8O3
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC Nametert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4ccc(NC(=O)NC5CCCCC5)nc4n3)cc2)CC1
InChIInChI=1S/C29H38N8O3/c1-29(2,3)40-28(39)37-17-15-36(16-18-37)23-12-10-22(11-13-23)31-26-30-19-20-9-14-24(33-25(20)35-26)34-27(38)32-21-7-5-4-6-8-21/h9-14,19,21H,4-8,15-18H2,1-3H3,(H3,30,31,32,33,34,35,38)
InChIKeyQYODGURZVDETMS-UHFFFAOYSA-N
XLogP5.28
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 10230834) is tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4ccc(NC(=O)NC5CCCCC5)nc4n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is QYODGURZVDETMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-29(2,3)40-28(39)37-17-15-36(16-18-37)23-12-10-22(11-13-23)31-26-30-19-20-9-14-24(33-25(20)35-26)34-27(38)32-21-7-5-4-6-8-21/h9-14,19,21H,4-8,15-18H2,1-3H3,(H3,30,31,32,33,34,35,38).
What are the key properties of tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 546.68 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 10230834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).