N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C26H35N7O2 — CID 59225392

IUPACN-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1C1CC1)C1CCC1
InChIInChI=1S/C26H35N7O2/c34-24(19-6-3-7-19)28-13-5-12-27-23-22(18-10-11-18)17-29-25(32-23)30-20-8-4-9-21(16-20)31-26(35)33-14-1-2-15-33/h4,8-9,16-19H,1-3,5-7,10-15H2,(H,28,34)(H,31,35)(H2,27,29,30,32)
InChIKeyYQKQQLKFPBCSDP-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.44
Rot. Bonds10

About N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 59225392) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID59225392
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC NameN-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1C1CC1)C1CCC1
InChIInChI=1S/C26H35N7O2/c34-24(19-6-3-7-19)28-13-5-12-27-23-22(18-10-11-18)17-29-25(32-23)30-20-8-4-9-21(16-20)31-26(35)33-14-1-2-15-33/h4,8-9,16-19H,1-3,5-7,10-15H2,(H,28,34)(H,31,35)(H2,27,29,30,32)
InChIKeyYQKQQLKFPBCSDP-UHFFFAOYSA-N
XLogP4.44
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 59225392) is N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1C1CC1)C1CCC1.
What is the InChIKey of N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is YQKQQLKFPBCSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c34-24(19-6-3-7-19)28-13-5-12-27-23-22(18-10-11-18)17-29-25(32-23)30-20-8-4-9-21(16-20)31-26(35)33-14-1-2-15-33/h4,8-9,16-19H,1-3,5-7,10-15H2,(H,28,34)(H,31,35)(H2,27,29,30,32).
What are the key properties of N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 59225392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).