2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine

C26H29FN6O — CID 157341776

IUPAC2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
SMILESC/C=C\C1=CC(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C26H29FN6O/c1-4-5-18-14-22(28-16-18)29-23-15-24(33-10-8-32(3)9-11-33)31-26(30-23)34-21-7-6-19-12-17(2)13-20(19)25(21)27/h4-7,13-15H,8-12,16H2,1-3H3,(H,28,29,30,31)/b5-4-
InChIKeyIZWNXEIRSFECAP-PLNGDYQASA-N
MW460.56 g/mol
LogP4.45
Rot. Bonds5

About 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine

2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine (PubChem CID 157341776) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
PubChem CID157341776
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
SMILESC/C=C\C1=CC(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C26H29FN6O/c1-4-5-18-14-22(28-16-18)29-23-15-24(33-10-8-32(3)9-11-33)31-26(30-23)34-21-7-6-19-12-17(2)13-20(19)25(21)27/h4-7,13-15H,8-12,16H2,1-3H3,(H,28,29,30,31)/b5-4-
InChIKeyIZWNXEIRSFECAP-PLNGDYQASA-N
XLogP4.45
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine with MolForge

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Related Compounds

2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-phenylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 157184546
1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 158771841
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-pyridin-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 158014359
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 158982141
2-[(2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 161189514
N-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
CID 159739868
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine
CID 158173465
N-(3-tert-butyl-2H-pyrrol-5-yl)-2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 158726730
3-cyclopropyl-N-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine
CID 159353891
2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 158496616
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 159385157
5-bromo-N-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 159849466

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine (CID 157341776) is 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine is C/C=C\C1=CC(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1.
What is the InChIKey of 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine?
The InChIKey is IZWNXEIRSFECAP-PLNGDYQASA-N. The full InChI is InChI=1S/C26H29FN6O/c1-4-5-18-14-22(28-16-18)29-23-15-24(33-10-8-32(3)9-11-33)31-26(30-23)34-21-7-6-19-12-17(2)13-20(19)25(21)27/h4-7,13-15H,8-12,16H2,1-3H3,(H,28,29,30,31)/b5-4-.
What are the key properties of 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine?
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine has a molecular weight of 460.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 157341776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).