N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide

C24H30FN9O2 — CID 143127631

IUPACN'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide
SMILES[H]/N=C/c1c(/N=C(\N)c2ccco2)nc(N)nc1NCCN1CCN(c2ccc(C(C)O)cc2F)CC1
InChIInChI=1S/C24H30FN9O2/c1-15(35)16-4-5-19(18(25)13-16)34-10-8-33(9-11-34)7-6-29-22-17(14-26)23(32-24(28)31-22)30-21(27)20-3-2-12-36-20/h2-5,12-15,26,35H,6-11H2,1H3,(H5,27,28,29,30,31,32)/b26-14+
InChIKeyARLCADIQDDCRLS-VULFUBBASA-N
MW495.56 g/mol
LogP2.11
Rot. Bonds9

About N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide

N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide (PubChem CID 143127631) has the molecular formula C24H30FN9O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide
PubChem CID143127631
Molecular FormulaC24H30FN9O2
Molecular Weight495.56 g/mol
Exact Mass495.25
IUPAC NameN'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide
SMILES[H]/N=C/c1c(/N=C(\N)c2ccco2)nc(N)nc1NCCN1CCN(c2ccc(C(C)O)cc2F)CC1
InChIInChI=1S/C24H30FN9O2/c1-15(35)16-4-5-19(18(25)13-16)34-10-8-33(9-11-34)7-6-29-22-17(14-26)23(32-24(28)31-22)30-21(27)20-3-2-12-36-20/h2-5,12-15,26,35H,6-11H2,1H3,(H5,27,28,29,30,31,32)/b26-14+
InChIKeyARLCADIQDDCRLS-VULFUBBASA-N
XLogP2.11
TPSA165.91 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide?
The IUPAC name of N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide (CID 143127631) is N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide.
What is the SMILES notation for N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide?
The canonical SMILES for N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide is [H]/N=C/c1c(/N=C(\N)c2ccco2)nc(N)nc1NCCN1CCN(c2ccc(C(C)O)cc2F)CC1.
What is the InChIKey of N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide?
The InChIKey is ARLCADIQDDCRLS-VULFUBBASA-N. The full InChI is InChI=1S/C24H30FN9O2/c1-15(35)16-4-5-19(18(25)13-16)34-10-8-33(9-11-34)7-6-29-22-17(14-26)23(32-24(28)31-22)30-21(27)20-3-2-12-36-20/h2-5,12-15,26,35H,6-11H2,1H3,(H5,27,28,29,30,31,32)/b26-14+.
What are the key properties of N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide?
N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide has a molecular weight of 495.56 g/mol, XLogP of 2.11, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide is sourced from PubChem (CID 143127631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).