N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine

C22H24FN7OS — CID 90147518

IUPACN-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)sn1
InChIInChI=1S/C22H24FN7OS/c1-13-10-15-16(24-13)4-5-17(21(15)23)31-22-26-18(25-20-11-14(2)28-32-20)12-19(27-22)30-8-6-29(3)7-9-30/h4-5,10-12,24H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyLEADABCOAXYPCB-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.46
Rot. Bonds5

About N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine

N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 90147518) has the molecular formula C22H24FN7OS and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID90147518
Molecular FormulaC22H24FN7OS
Molecular Weight453.55 g/mol
Exact Mass453.17
IUPAC NameN-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)sn1
InChIInChI=1S/C22H24FN7OS/c1-13-10-15-16(24-13)4-5-17(21(15)23)31-22-26-18(25-20-11-14(2)28-32-20)12-19(27-22)30-8-6-29(3)7-9-30/h4-5,10-12,24H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyLEADABCOAXYPCB-UHFFFAOYSA-N
XLogP4.46
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine?
The IUPAC name of N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine (CID 90147518) is N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)sn1.
What is the InChIKey of N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is LEADABCOAXYPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7OS/c1-13-10-15-16(24-13)4-5-17(21(15)23)31-22-26-18(25-20-11-14(2)28-32-20)12-19(27-22)30-8-6-29(3)7-9-30/h4-5,10-12,24H,6-9H2,1-3H3,(H,25,26,27).
What are the key properties of N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine?
N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 453.55 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 90147518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).