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

C26H25FN6O2 — CID 142410507

IUPACN-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)ccc1F
InChIInChI=1S/C26H25FN6O2/c1-3-24(34)30-23-14-19(8-9-21(23)27)35-26-20-15-22(31-25(20)28-16-29-26)17-4-6-18(7-5-17)33-12-10-32(2)11-13-33/h3-9,14-16H,1,10-13H2,2H3,(H,30,34)(H,28,29,31)
InChIKeyLXMVMQVHCVTDKJ-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.43
Rot. Bonds6

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

N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 142410507) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID142410507
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC NameN-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)ccc1F
InChIInChI=1S/C26H25FN6O2/c1-3-24(34)30-23-14-19(8-9-21(23)27)35-26-20-15-22(31-25(20)28-16-29-26)17-4-6-18(7-5-17)33-12-10-32(2)11-13-33/h3-9,14-16H,1,10-13H2,2H3,(H,30,34)(H,28,29,31)
InChIKeyLXMVMQVHCVTDKJ-UHFFFAOYSA-N
XLogP4.43
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 142410507) is N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)ccc1F.
What is the InChIKey of N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is LXMVMQVHCVTDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-3-24(34)30-23-14-19(8-9-21(23)27)35-26-20-15-22(31-25(20)28-16-29-26)17-4-6-18(7-5-17)33-12-10-32(2)11-13-33/h3-9,14-16H,1,10-13H2,2H3,(H,30,34)(H,28,29,31).
What are the key properties of N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 472.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 142410507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).