(2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide

C24H29F2N7O2 — CID 118673348

IUPAC(2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide
SMILESC/C=C/C(=C/C(=O)Nc1cc(NCCN(C)C)nc(Oc2cc(F)c3[nH]c(C)cc3c2F)n1)NC
InChIInChI=1S/C24H29F2N7O2/c1-6-7-15(27-3)11-21(34)30-20-13-19(28-8-9-33(4)5)31-24(32-20)35-18-12-17(25)23-16(22(18)26)10-14(2)29-23/h6-7,10-13,27,29H,8-9H2,1-5H3,(H2,28,30,31,32,34)/b7-6+,15-11-
InChIKeyBMTUPLCHNMZWTO-XQPUDBDJSA-N
MW485.54 g/mol
LogP3.93
Rot. Bonds10

About (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide

(2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide (PubChem CID 118673348) has the molecular formula C24H29F2N7O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide
PubChem CID118673348
Molecular FormulaC24H29F2N7O2
Molecular Weight485.54 g/mol
Exact Mass485.24
IUPAC Name(2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide
SMILESC/C=C/C(=C/C(=O)Nc1cc(NCCN(C)C)nc(Oc2cc(F)c3[nH]c(C)cc3c2F)n1)NC
InChIInChI=1S/C24H29F2N7O2/c1-6-7-15(27-3)11-21(34)30-20-13-19(28-8-9-33(4)5)31-24(32-20)35-18-12-17(25)23-16(22(18)26)10-14(2)29-23/h6-7,10-13,27,29H,8-9H2,1-5H3,(H2,28,30,31,32,34)/b7-6+,15-11-
InChIKeyBMTUPLCHNMZWTO-XQPUDBDJSA-N
XLogP3.93
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide (CID 118673348) is (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide is C/C=C/C(=C/C(=O)Nc1cc(NCCN(C)C)nc(Oc2cc(F)c3[nH]c(C)cc3c2F)n1)NC.
What is the InChIKey of (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide?
The InChIKey is BMTUPLCHNMZWTO-XQPUDBDJSA-N. The full InChI is InChI=1S/C24H29F2N7O2/c1-6-7-15(27-3)11-21(34)30-20-13-19(28-8-9-33(4)5)31-24(32-20)35-18-12-17(25)23-16(22(18)26)10-14(2)29-23/h6-7,10-13,27,29H,8-9H2,1-5H3,(H2,28,30,31,32,34)/b7-6+,15-11-.
What are the key properties of (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide?
(2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide has a molecular weight of 485.54 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-(methylamino)hexa-2,4-dienamide is sourced from PubChem (CID 118673348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).