N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide

C30H33ClFN7O3 — CID 170280268

IUPACN-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
SMILESC=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C=O)c1cncnc1C1(C)CC1)C(C)CNC=O
InChIInChI=1S/C30H33ClFN7O3/c1-5-6-12-38(19(2)14-35-17-40)28(33-4)20-13-21(31)26(25-22(32)8-7-9-24(25)42)37-29(20)39(18-41)23-15-34-16-36-27(23)30(3)10-11-30/h5,7-9,13,15-19,42H,1,6,10-12,14H2,2-4H3,(H,35,40)/b33-28-
InChIKeyGLXXHEFLZANEBF-MDVFONAFSA-N
MW594.09 g/mol
LogP4.77
Rot. Bonds13

About N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide

N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide (PubChem CID 170280268) has the molecular formula C30H33ClFN7O3 and a molecular weight of 594.09 g/mol. Its IUPAC name is N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide.

Molecular Properties

Compound NameN-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
PubChem CID170280268
Molecular FormulaC30H33ClFN7O3
Molecular Weight594.09 g/mol
Exact Mass593.23
IUPAC NameN-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
SMILESC=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C=O)c1cncnc1C1(C)CC1)C(C)CNC=O
InChIInChI=1S/C30H33ClFN7O3/c1-5-6-12-38(19(2)14-35-17-40)28(33-4)20-13-21(31)26(25-22(32)8-7-9-24(25)42)37-29(20)39(18-41)23-15-34-16-36-27(23)30(3)10-11-30/h5,7-9,13,15-19,42H,1,6,10-12,14H2,2-4H3,(H,35,40)/b33-28-
InChIKeyGLXXHEFLZANEBF-MDVFONAFSA-N
XLogP4.77
TPSA123.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.09
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The IUPAC name of N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide (CID 170280268) is N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide.
What is the SMILES notation for N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The canonical SMILES for N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide is C=CCCN(/C(=N\C)c1cc(Cl)c(-c2c(O)cccc2F)nc1N(C=O)c1cncnc1C1(C)CC1)C(C)CNC=O.
What is the InChIKey of N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
The InChIKey is GLXXHEFLZANEBF-MDVFONAFSA-N. The full InChI is InChI=1S/C30H33ClFN7O3/c1-5-6-12-38(19(2)14-35-17-40)28(33-4)20-13-21(31)26(25-22(32)8-7-9-24(25)42)37-29(20)39(18-41)23-15-34-16-36-27(23)30(3)10-11-30/h5,7-9,13,15-19,42H,1,6,10-12,14H2,2-4H3,(H,35,40)/b33-28-.
What are the key properties of N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide?
N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide has a molecular weight of 594.09 g/mol, XLogP of 4.77, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide is sourced from PubChem (CID 170280268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).