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

C57H63Cl2N13O7 — CID 123455727

IUPACN-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-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(CCN2CCC(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)C(=O)N(C)C)n4)cc3OC)CC2)CC1
InChIInChI=1S/C57H63Cl2N13O7/c1-8-49(73)63-45-31-46(66-57-61-33-42(59)53(68-57)65-44-16-12-10-14-39(44)51(75)55(77)70(4)5)48(79-7)30-40(45)35-21-25-72(26-22-35)28-27-71-23-19-34(20-24-71)37-18-17-36(29-47(37)78-6)62-56-60-32-41(58)52(67-56)64-43-15-11-9-13-38(43)50(74)54(76)69(2)3/h8-18,29-35H,1,19-28H2,2-7H3,(H,63,73)(H2,60,62,64,67)(H2,61,65,66,68)
InChIKeyICJIBPSIAPVVQP-UHFFFAOYSA-N
MW1113.12 g/mol
LogP9.29
Rot. Bonds21

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

N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 123455727) 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-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-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-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID123455727
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-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-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(CCN2CCC(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)C(=O)N(C)C)n4)cc3OC)CC2)CC1
InChIInChI=1S/C57H63Cl2N13O7/c1-8-49(73)63-45-31-46(66-57-61-33-42(59)53(68-57)65-44-16-12-10-14-39(44)51(75)55(77)70(4)5)48(79-7)30-40(45)35-21-25-72(26-22-35)28-27-71-23-19-34(20-24-71)37-18-17-36(29-47(37)78-6)62-56-60-32-41(58)52(67-56)64-43-15-11-9-13-38(43)50(74)54(76)69(2)3/h8-18,29-35H,1,19-28H2,2-7H3,(H,63,73)(H2,60,62,64,67)(H2,61,65,66,68)
InChIKeyICJIBPSIAPVVQP-UHFFFAOYSA-N
XLogP9.29
TPSA228.48 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
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'}

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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-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-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-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-methoxyphenyl]prop-2-enamide (CID 123455727) is N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-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-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-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-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-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(CCN2CCC(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)C(=O)N(C)C)n4)cc3OC)CC2)CC1.
What is the InChIKey of N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is ICJIBPSIAPVVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63Cl2N13O7/c1-8-49(73)63-45-31-46(66-57-61-33-42(59)53(68-57)65-44-16-12-10-14-39(44)51(75)55(77)70(4)5)48(79-7)30-40(45)35-21-25-72(26-22-35)28-27-71-23-19-34(20-24-71)37-18-17-36(29-47(37)78-6)62-56-60-32-41(58)52(67-56)64-43-15-11-9-13-38(43)50(74)54(76)69(2)3/h8-18,29-35H,1,19-28H2,2-7H3,(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-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 1113.12 g/mol, XLogP of 9.29, 21 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-[1-[2-[4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidin-1-yl]ethyl]piperidin-4-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 123455727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).