2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

C24H27ClN8O — CID 90147364

IUPAC2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
InChIInChI=1S/C24H27ClN8O/c1-4-5-16-13-21(31-30-16)27-20-14-22(33-10-8-32(3)9-11-33)29-24(28-20)34-19-7-6-18-17(23(19)25)12-15(2)26-18/h4-7,12-14,26H,8-11H2,1-3H3,(H2,27,28,29,30,31)/b5-4+
InChIKeyHMDGGWRUZGMWGF-SNAWJCMRSA-N
MW478.99 g/mol
LogP4.96
Rot. Bonds6

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 90147364) has the molecular formula C24H27ClN8O and a molecular weight of 478.99 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
PubChem CID90147364
Molecular FormulaC24H27ClN8O
Molecular Weight478.99 g/mol
Exact Mass478.20
IUPAC Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
InChIInChI=1S/C24H27ClN8O/c1-4-5-16-13-21(31-30-16)27-20-14-22(33-10-8-32(3)9-11-33)29-24(28-20)34-19-7-6-18-17(23(19)25)12-15(2)26-18/h4-7,12-14,26H,8-11H2,1-3H3,(H2,27,28,29,30,31)/b5-4+
InChIKeyHMDGGWRUZGMWGF-SNAWJCMRSA-N
XLogP4.96
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 90147364) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1.
What is the InChIKey of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is HMDGGWRUZGMWGF-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H27ClN8O/c1-4-5-16-13-21(31-30-16)27-20-14-22(33-10-8-32(3)9-11-33)29-24(28-20)34-19-7-6-18-17(23(19)25)12-15(2)26-18/h4-7,12-14,26H,8-11H2,1-3H3,(H2,27,28,29,30,31)/b5-4+.
What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 478.99 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 90147364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).