3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene

C22H24ClN5O3S — CID 143978634

IUPAC3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene
SMILESC=O.C=O.Cc1ccc(C)cc1.Cn1ccc2c(Nc3ccsc3C(N)=O)nc(Cl)nc21
InChIInChI=1S/C12H10ClN5OS.C8H10.2CH2O/c1-18-4-2-6-10(16-12(13)17-11(6)18)15-7-3-5-20-8(7)9(14)19;1-7-3-5-8(2)6-4-7;2*1-2/h2-5H,1H3,(H2,14,19)(H,15,16,17);3-6H,1-2H3;2*1H2
InChIKeyVWXGJQSGGMCJOZ-UHFFFAOYSA-N
MW473.99 g/mol
LogP4.46
Rot. Bonds3

About 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene

3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene (PubChem CID 143978634) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene.

Molecular Properties

Compound Name3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene
PubChem CID143978634
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene
SMILESC=O.C=O.Cc1ccc(C)cc1.Cn1ccc2c(Nc3ccsc3C(N)=O)nc(Cl)nc21
InChIInChI=1S/C12H10ClN5OS.C8H10.2CH2O/c1-18-4-2-6-10(16-12(13)17-11(6)18)15-7-3-5-20-8(7)9(14)19;1-7-3-5-8(2)6-4-7;2*1-2/h2-5H,1H3,(H2,14,19)(H,15,16,17);3-6H,1-2H3;2*1H2
InChIKeyVWXGJQSGGMCJOZ-UHFFFAOYSA-N
XLogP4.46
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene?
The IUPAC name of 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene (CID 143978634) is 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene.
What is the SMILES notation for 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene?
The canonical SMILES for 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene is C=O.C=O.Cc1ccc(C)cc1.Cn1ccc2c(Nc3ccsc3C(N)=O)nc(Cl)nc21.
What is the InChIKey of 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene?
The InChIKey is VWXGJQSGGMCJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5OS.C8H10.2CH2O/c1-18-4-2-6-10(16-12(13)17-11(6)18)15-7-3-5-20-8(7)9(14)19;1-7-3-5-8(2)6-4-7;2*1-2/h2-5H,1H3,(H2,14,19)(H,15,16,17);3-6H,1-2H3;2*1H2.
What are the key properties of 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene?
3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene has a molecular weight of 473.99 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide;formaldehyde;1,4-xylene is sourced from PubChem (CID 143978634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).