4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide

C26H34N8O — CID 69107197

IUPAC4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NCC(C)N)cc4)n3)cc2)CC1
InChIInChI=1S/C26H34N8O/c1-3-28-26(35)34-16-14-33(15-17-34)23-10-8-22(9-11-23)31-25-29-13-12-24(32-25)20-4-6-21(7-5-20)30-18-19(2)27/h4-13,19,30H,3,14-18,27H2,1-2H3,(H,28,35)(H,29,31,32)
InChIKeyOCONOSUHFBGUKX-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.50
Rot. Bonds8

About 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide

4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 69107197) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide
PubChem CID69107197
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NCC(C)N)cc4)n3)cc2)CC1
InChIInChI=1S/C26H34N8O/c1-3-28-26(35)34-16-14-33(15-17-34)23-10-8-22(9-11-23)31-25-29-13-12-24(32-25)20-4-6-21(7-5-20)30-18-19(2)27/h4-13,19,30H,3,14-18,27H2,1-2H3,(H,28,35)(H,29,31,32)
InChIKeyOCONOSUHFBGUKX-UHFFFAOYSA-N
XLogP3.50
TPSA111.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide (CID 69107197) is 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NCC(C)N)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is OCONOSUHFBGUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-3-28-26(35)34-16-14-33(15-17-34)23-10-8-22(9-11-23)31-25-29-13-12-24(32-25)20-4-6-21(7-5-20)30-18-19(2)27/h4-13,19,30H,3,14-18,27H2,1-2H3,(H,28,35)(H,29,31,32).
What are the key properties of 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide?
4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 69107197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).