tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

C22H26BrN7O2 — CID 70137621

IUPACtert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ncc3ncnc(Nc4cccc(Br)c4)c3n2)C1
InChIInChI=1S/C22H26BrN7O2/c1-22(2,3)32-21(31)30-9-5-8-16(12-30)28-20-24-11-17-18(29-20)19(26-13-25-17)27-15-7-4-6-14(23)10-15/h4,6-7,10-11,13,16H,5,8-9,12H2,1-3H3,(H,24,28,29)(H,25,26,27)
InChIKeyHZHZHYLHGWEEMX-UHFFFAOYSA-N
MW500.40 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 70137621) has the molecular formula C22H26BrN7O2 and a molecular weight of 500.40 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
PubChem CID70137621
Molecular FormulaC22H26BrN7O2
Molecular Weight500.40 g/mol
Exact Mass499.13
IUPAC Nametert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ncc3ncnc(Nc4cccc(Br)c4)c3n2)C1
InChIInChI=1S/C22H26BrN7O2/c1-22(2,3)32-21(31)30-9-5-8-16(12-30)28-20-24-11-17-18(29-20)19(26-13-25-17)27-15-7-4-6-14(23)10-15/h4,6-7,10-11,13,16H,5,8-9,12H2,1-3H3,(H,24,28,29)(H,25,26,27)
InChIKeyHZHZHYLHGWEEMX-UHFFFAOYSA-N
XLogP4.74
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (CID 70137621) is tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ncc3ncnc(Nc4cccc(Br)c4)c3n2)C1.
What is the InChIKey of tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is HZHZHYLHGWEEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN7O2/c1-22(2,3)32-21(31)30-9-5-8-16(12-30)28-20-24-11-17-18(29-20)19(26-13-25-17)27-15-7-4-6-14(23)10-15/h4,6-7,10-11,13,16H,5,8-9,12H2,1-3H3,(H,24,28,29)(H,25,26,27).
What are the key properties of tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 500.40 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 70137621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).