N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine

C28H27FN6O — CID 151274262

IUPACN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(-c4ccoc4)c(-c4cn(C)c5ccccc45)n3)cc2F)CC1
InChIInChI=1S/C28H27FN6O/c1-33-10-12-35(13-11-33)26-8-7-20(15-24(26)29)31-28-30-16-22(19-9-14-36-18-19)27(32-28)23-17-34(2)25-6-4-3-5-21(23)25/h3-9,14-18H,10-13H2,1-2H3,(H,30,31,32)
InChIKeyNXALIRXQRUKFBP-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.53
Rot. Bonds5

About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 151274262) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
PubChem CID151274262
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(-c4ccoc4)c(-c4cn(C)c5ccccc45)n3)cc2F)CC1
InChIInChI=1S/C28H27FN6O/c1-33-10-12-35(13-11-33)26-8-7-20(15-24(26)29)31-28-30-16-22(19-9-14-36-18-19)27(32-28)23-17-34(2)25-6-4-3-5-21(23)25/h3-9,14-18H,10-13H2,1-2H3,(H,30,31,32)
InChIKeyNXALIRXQRUKFBP-UHFFFAOYSA-N
XLogP5.53
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Roscovitine derivative 1
CID 73353575
3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11431026
3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492943
(3S)-3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492999
(3R)-3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141493000
3-(1-(3-(1H-Imidazol-1-yl)propyl)-1H-indol-3-yl)-4-(furo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dione (5n)
CID 118704643
4-(1-Benzofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-(1-methylpyrrol-2-yl)pyrimidine
CID 10833166
7-(2-fluorobenzyl)-4-(2-furyl)-7H-pyrrolo[2,3-d]pyrimidine-2-amine
CID 9904688
8-(Furan-3-yl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841962
1-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-3-(furan-3-yl)indole
CID 56640866
1-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3-(furan-3-yl)indole
CID 56640868
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-(6-furan-3-yl-pyridin-3-ylmethyl)-9H-purine-2,6-diamine
CID 73350613

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (CID 151274262) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(-c4ccoc4)c(-c4cn(C)c5ccccc45)n3)cc2F)CC1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The InChIKey is NXALIRXQRUKFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-33-10-12-35(13-11-33)26-8-7-20(15-24(26)29)31-28-30-16-22(19-9-14-36-18-19)27(32-28)23-17-34(2)25-6-4-3-5-21(23)25/h3-9,14-18H,10-13H2,1-2H3,(H,30,31,32).
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 482.56 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(furan-3-yl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 151274262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).