4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide

C22H24N6O2 — CID 44561427

IUPAC4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCC(O)C3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C22H24N6O2/c23-20(30)19-13-25-22(27-21(19)24-12-15-4-2-1-3-5-15)26-16-6-8-17(9-7-16)28-11-10-18(29)14-28/h1-9,13,18,29H,10-12,14H2,(H2,23,30)(H2,24,25,26,27)
InChIKeyXPFHFGPSTXPYCX-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.50
Rot. Bonds7

About 4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44561427) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44561427
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCC(O)C3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C22H24N6O2/c23-20(30)19-13-25-22(27-21(19)24-12-15-4-2-1-3-5-15)26-16-6-8-17(9-7-16)28-11-10-18(29)14-28/h1-9,13,18,29H,10-12,14H2,(H2,23,30)(H2,24,25,26,27)
InChIKeyXPFHFGPSTXPYCX-UHFFFAOYSA-N
XLogP2.50
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.50
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-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide (CID 44561427) is 4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCC(O)C3)cc2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is XPFHFGPSTXPYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c23-20(30)19-13-25-22(27-21(19)24-12-15-4-2-1-3-5-15)26-16-6-8-17(9-7-16)28-11-10-18(29)14-28/h1-9,13,18,29H,10-12,14H2,(H2,23,30)(H2,24,25,26,27).
What are the key properties of 4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44561427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).