(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide

C26H27N5O3 — CID 122421302

IUPAC(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)c1
InChIInChI=1S/C26H27N5O3/c1-31(2)9-5-6-24(32)30-20-10-18(11-21(14-20)33-3)19-12-22-23(16-29-26(22)28-15-19)17-7-8-27-25(13-17)34-4/h5-8,10-16H,9H2,1-4H3,(H,28,29)(H,30,32)/b6-5+
InChIKeyHWCCLHKAHJQSMW-AATRIKPKSA-N
MW457.53 g/mol
LogP4.37
Rot. Bonds8

About (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (PubChem CID 122421302) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
PubChem CID122421302
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)c1
InChIInChI=1S/C26H27N5O3/c1-31(2)9-5-6-24(32)30-20-10-18(11-21(14-20)33-3)19-12-22-23(16-29-26(22)28-15-19)17-7-8-27-25(13-17)34-4/h5-8,10-16H,9H2,1-4H3,(H,28,29)(H,30,32)/b6-5+
InChIKeyHWCCLHKAHJQSMW-AATRIKPKSA-N
XLogP4.37
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (CID 122421302) is (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The InChIKey is HWCCLHKAHJQSMW-AATRIKPKSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-31(2)9-5-6-24(32)30-20-10-18(11-21(14-20)33-3)19-12-22-23(16-29-26(22)28-15-19)17-7-8-27-25(13-17)34-4/h5-8,10-16H,9H2,1-4H3,(H,28,29)(H,30,32)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide has a molecular weight of 457.53 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 122421302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).