N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C27H28N6O2 — CID 162643202

IUPACN-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OC)c23)c1
InChIInChI=1S/C27H28N6O2/c1-4-22(34)30-20-7-5-6-19(16-20)23-24-26(28-17-29-27(24)35-3)31-25(23)18-8-10-21(11-9-18)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,30,34)(H,28,29,31)
InChIKeyKNRGTKRISRETJF-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.18
Rot. Bonds6

About N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162643202) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162643202
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OC)c23)c1
InChIInChI=1S/C27H28N6O2/c1-4-22(34)30-20-7-5-6-19(16-20)23-24-26(28-17-29-27(24)35-3)31-25(23)18-8-10-21(11-9-18)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,30,34)(H,28,29,31)
InChIKeyKNRGTKRISRETJF-UHFFFAOYSA-N
XLogP4.18
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
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N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
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N-(4-((2-((4-(4-Methylpiperazin-1-Yl)phenyl)amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)oxy)phenyl)acrylamide
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Limk-IN-2
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(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
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1-(4-((1h-Pyrrolo[2,3-B]pyridin-4-Yl)oxy)phenyl)-3-(5-(4-Methylpiperazin-1-Yl)naphthalen-2-Yl)urea
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N-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
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US11780845, Example 17
CID 155309053

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162643202) is N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OC)c23)c1.
What is the InChIKey of N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is KNRGTKRISRETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-4-22(34)30-20-7-5-6-19(16-20)23-24-26(28-17-29-27(24)35-3)31-25(23)18-8-10-21(11-9-18)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,30,34)(H,28,29,31).
What are the key properties of N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 468.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162643202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).