N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide

C57H63Cl2N13O7 — CID 144771098

IUPACN-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c(OC)cc1C1CCN(C)C(C2CC(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)C(=O)N(C)C)n4)cc3OC)CCN2C)C1
InChIInChI=1S/C57H63Cl2N13O7/c1-10-49(73)63-43-29-44(66-57-61-31-40(59)53(68-57)65-42-18-14-12-16-37(42)51(75)55(77)70(4)5)48(79-9)28-38(43)33-22-24-72(7)46(26-33)45-25-32(21-23-71(45)6)35-20-19-34(27-47(35)78-8)62-56-60-30-39(58)52(67-56)64-41-17-13-11-15-36(41)50(74)54(76)69(2)3/h10-20,27-33,45-46H,1,21-26H2,2-9H3,(H,63,73)(H2,60,62,64,67)(H2,61,65,66,68)
InChIKeyVIYKLBPWVBCROH-UHFFFAOYSA-N
MW1113.12 g/mol
LogP9.29
Rot. Bonds19

About N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 144771098) has the molecular formula C57H63Cl2N13O7 and a molecular weight of 1113.12 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID144771098
Molecular FormulaC57H63Cl2N13O7
Molecular Weight1113.12 g/mol
Exact Mass1111.44
IUPAC NameN-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c(OC)cc1C1CCN(C)C(C2CC(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)C(=O)N(C)C)n4)cc3OC)CCN2C)C1
InChIInChI=1S/C57H63Cl2N13O7/c1-10-49(73)63-43-29-44(66-57-61-31-40(59)53(68-57)65-42-18-14-12-16-37(42)51(75)55(77)70(4)5)48(79-9)28-38(43)33-22-24-72(7)46(26-33)45-25-32(21-23-71(45)6)35-20-19-34(27-47(35)78-8)62-56-60-30-39(58)52(67-56)64-41-17-13-11-15-36(41)50(74)54(76)69(2)3/h10-20,27-33,45-46H,1,21-26H2,2-9H3,(H,63,73)(H2,60,62,64,67)(H2,61,65,66,68)
InChIKeyVIYKLBPWVBCROH-UHFFFAOYSA-N
XLogP9.29
TPSA228.48 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.12
LogP ≤ 59.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide (CID 144771098) is N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c(OC)cc1C1CCN(C)C(C2CC(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)C(=O)N(C)C)n4)cc3OC)CCN2C)C1.
What is the InChIKey of N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is VIYKLBPWVBCROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63Cl2N13O7/c1-10-49(73)63-43-29-44(66-57-61-31-40(59)53(68-57)65-42-18-14-12-16-37(42)51(75)55(77)70(4)5)48(79-9)28-38(43)33-22-24-72(7)46(26-33)45-25-32(21-23-71(45)6)35-20-19-34(27-47(35)78-8)62-56-60-30-39(58)52(67-56)64-41-17-13-11-15-36(41)50(74)54(76)69(2)3/h10-20,27-33,45-46H,1,21-26H2,2-9H3,(H,63,73)(H2,60,62,64,67)(H2,61,65,66,68).
What are the key properties of N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 1113.12 g/mol, XLogP of 9.29, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1-methylpiperidin-2-yl]-1-methylpiperidin-4-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 144771098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).