4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide

C27H30F2N8O2 — CID 122519341

IUPAC4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)NC)nc2)CC1
InChIInChI=1S/C27H30F2N8O2/c1-4-36-7-9-37(10-8-36)14-17-5-6-21(31-13-17)35-25-22(26(38)30-3)27(33-15-32-25)39-20-12-19(28)24-18(23(20)29)11-16(2)34-24/h5-6,11-13,15,34H,4,7-10,14H2,1-3H3,(H,30,38)(H,31,32,33,35)
InChIKeyZIXGGEGMGUWSCO-UHFFFAOYSA-N
MW536.59 g/mol
LogP3.97
Rot. Bonds8

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide (PubChem CID 122519341) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide
PubChem CID122519341
Molecular FormulaC27H30F2N8O2
Molecular Weight536.59 g/mol
Exact Mass536.25
IUPAC Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)NC)nc2)CC1
InChIInChI=1S/C27H30F2N8O2/c1-4-36-7-9-37(10-8-36)14-17-5-6-21(31-13-17)35-25-22(26(38)30-3)27(33-15-32-25)39-20-12-19(28)24-18(23(20)29)11-16(2)34-24/h5-6,11-13,15,34H,4,7-10,14H2,1-3H3,(H,30,38)(H,31,32,33,35)
InChIKeyZIXGGEGMGUWSCO-UHFFFAOYSA-N
XLogP3.97
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide (CID 122519341) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide is CCN1CCN(Cc2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)NC)nc2)CC1.
What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide?
The InChIKey is ZIXGGEGMGUWSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-4-36-7-9-37(10-8-36)14-17-5-6-21(31-13-17)35-25-22(26(38)30-3)27(33-15-32-25)39-20-12-19(28)24-18(23(20)29)11-16(2)34-24/h5-6,11-13,15,34H,4,7-10,14H2,1-3H3,(H,30,38)(H,31,32,33,35).
What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide?
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 122519341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).