N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid

C29H29F3N6O6 — CID 117077582

IUPACN-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)CNc2ccc(-c3ncnc4[nH]ccc34)cc2C(=O)N2CCOCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N6O4.C2HF3O2/c1-36-20-4-2-3-18(13-20)15-30-24(34)16-29-23-6-5-19(25-21-7-8-28-26(21)32-17-31-25)14-22(23)27(35)33-9-11-37-12-10-33;3-2(4,5)1(6)7/h2-8,13-14,17,29H,9-12,15-16H2,1H3,(H,30,34)(H,28,31,32);(H,6,7)
InChIKeyBXOMWUGPXYGZAC-UHFFFAOYSA-N
MW614.58 g/mol
LogP3.47
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid

N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117077582) has the molecular formula C29H29F3N6O6 and a molecular weight of 614.58 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid
PubChem CID117077582
Molecular FormulaC29H29F3N6O6
Molecular Weight614.58 g/mol
Exact Mass614.21
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)CNc2ccc(-c3ncnc4[nH]ccc34)cc2C(=O)N2CCOCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N6O4.C2HF3O2/c1-36-20-4-2-3-18(13-20)15-30-24(34)16-29-23-6-5-19(25-21-7-8-28-26(21)32-17-31-25)14-22(23)27(35)33-9-11-37-12-10-33;3-2(4,5)1(6)7/h2-8,13-14,17,29H,9-12,15-16H2,1H3,(H,30,34)(H,28,31,32);(H,6,7)
InChIKeyBXOMWUGPXYGZAC-UHFFFAOYSA-N
XLogP3.47
TPSA158.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid (CID 117077582) is N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)CNc2ccc(-c3ncnc4[nH]ccc34)cc2C(=O)N2CCOCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BXOMWUGPXYGZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4.C2HF3O2/c1-36-20-4-2-3-18(13-20)15-30-24(34)16-29-23-6-5-19(25-21-7-8-28-26(21)32-17-31-25)14-22(23)27(35)33-9-11-37-12-10-33;3-2(4,5)1(6)7/h2-8,13-14,17,29H,9-12,15-16H2,1H3,(H,30,34)(H,28,31,32);(H,6,7).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid?
N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.58 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[2-(morpholine-4-carbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).