3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide

C22H18ClN5O2 — CID 90683797

IUPAC3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide
SMILESCn1cc(C(=O)c2cncc(NC(=O)CCc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C22H18ClN5O2/c1-28-12-19(18-11-25-13-26-22(18)28)21(30)15-8-17(10-24-9-15)27-20(29)7-4-14-2-5-16(23)6-3-14/h2-3,5-6,8-13H,4,7H2,1H3,(H,27,29)
InChIKeyDVZSXSOANVMKME-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.82
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide

3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide (PubChem CID 90683797) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide
PubChem CID90683797
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide
SMILESCn1cc(C(=O)c2cncc(NC(=O)CCc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C22H18ClN5O2/c1-28-12-19(18-11-25-13-26-22(18)28)21(30)15-8-17(10-24-9-15)27-20(29)7-4-14-2-5-16(23)6-3-14/h2-3,5-6,8-13H,4,7H2,1H3,(H,27,29)
InChIKeyDVZSXSOANVMKME-UHFFFAOYSA-N
XLogP3.82
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide (CID 90683797) is 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide is Cn1cc(C(=O)c2cncc(NC(=O)CCc3ccc(Cl)cc3)c2)c2cncnc21.
What is the InChIKey of 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide?
The InChIKey is DVZSXSOANVMKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-28-12-19(18-11-25-13-26-22(18)28)21(30)15-8-17(10-24-9-15)27-20(29)7-4-14-2-5-16(23)6-3-14/h2-3,5-6,8-13H,4,7H2,1H3,(H,27,29).
What are the key properties of 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide?
3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide has a molecular weight of 419.87 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 90683797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).