5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C27H35ClN6O2 — CID 130254133

IUPAC5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)N(C)c2ncnc(N)c2C(C)C)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C27H35ClN6O2/c1-9-36-24-19(17(5)34(8)26-22(15(2)3)25(29)31-14-32-26)12-20(28)16(4)23(24)18-10-11-21(30-13-18)27(35)33(6)7/h10-15,17H,9H2,1-8H3,(H2,29,31,32)
InChIKeyYXPHKCZQYGEQPJ-UHFFFAOYSA-N
MW511.07 g/mol
LogP5.50
Rot. Bonds8

About 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 130254133) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID130254133
Molecular FormulaC27H35ClN6O2
Molecular Weight511.07 g/mol
Exact Mass510.25
IUPAC Name5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)N(C)c2ncnc(N)c2C(C)C)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C27H35ClN6O2/c1-9-36-24-19(17(5)34(8)26-22(15(2)3)25(29)31-14-32-26)12-20(28)16(4)23(24)18-10-11-21(30-13-18)27(35)33(6)7/h10-15,17H,9H2,1-8H3,(H2,29,31,32)
InChIKeyYXPHKCZQYGEQPJ-UHFFFAOYSA-N
XLogP5.50
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 155526749
4-{3-[1-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl}-N,N-dimethylpyridine-2-carboxamide
CID 71508937
6-[3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-3-carboxamide
CID 155517153
4-Amino-8-{1-[5-chloro-3-(5-fluoropyridin-3-yl)-2-methoxy-4-methylphenyl]ethyl}pyrido[2,3-d]pyrimidin-5(8H)-one bis(trifluoroacetate)
CID 71510498
4-Amino-6-[1-[5-chloro-2-methoxy-4-methyl-3-[5-(morpholine-4-carbonyl)-3-pyridinyl]phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 88961902
5-(3-{1-[4-amino-3-(3-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-chloro-2-ethoxy-6-methylphenyl)-N,N-dimethylpyridine-2-carboxamide bis(trifluoroacetate)
CID 89420654
US10376513, Example 191
CID 89420672
5-(3-{1-[4-amino-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-chloro-2-ethoxy-6-methylphenyl)-N,N-dimethylpyridine-2-carboxamide bis(trifluoroacetate)
CID 89420687
US9932341, Example 189
CID 89420706
5-(3-{1-[4-Amino-3-(fluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-chloro-2-ethoxy-6-methylphenyl)-N,N-dimethylpyridine-2-carboxamide bis(trifluoroacetate)
CID 89420854
5-(3-{1-[4-Amino-3-(difluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-chloro-2-ethoxy-6-methylphenyl)-N,N-dimethylpyridine-2-carboxamide bis(trifluoroacetate)
CID 89420915
5-(3-{1-[4-Amino-3-(difluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-chloro-2-methoxy-6-methylphenyl)-N,N-dimethylpyridine-2-carboxamide
CID 89425121

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 130254133) is 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(C(C)N(C)c2ncnc(N)c2C(C)C)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.
What is the InChIKey of 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is YXPHKCZQYGEQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-9-36-24-19(17(5)34(8)26-22(15(2)3)25(29)31-14-32-26)12-20(28)16(4)23(24)18-10-11-21(30-13-18)27(35)33(6)7/h10-15,17H,9H2,1-8H3,(H2,29,31,32).
What are the key properties of 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 130254133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).