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

C25H26N8O2 — CID 72950787

IUPACN-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)nc3)nc3[nH]ccc23)c1
InChIInChI=1S/C25H26N8O2/c1-3-22(34)28-17-5-4-6-19(15-17)35-24-20-9-10-26-23(20)30-25(31-24)29-18-7-8-21(27-16-18)33-13-11-32(2)12-14-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,34)(H2,26,29,30,31)
InChIKeyPEOCEMXAFXTVAE-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.77
Rot. Bonds7

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

N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 72950787) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID72950787
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC NameN-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)nc3)nc3[nH]ccc23)c1
InChIInChI=1S/C25H26N8O2/c1-3-22(34)28-17-5-4-6-19(15-17)35-24-20-9-10-26-23(20)30-25(31-24)29-18-7-8-21(27-16-18)33-13-11-32(2)12-14-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,34)(H2,26,29,30,31)
InChIKeyPEOCEMXAFXTVAE-UHFFFAOYSA-N
XLogP3.77
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 72950787) is N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)nc3)nc3[nH]ccc23)c1.
What is the InChIKey of N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is PEOCEMXAFXTVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-3-22(34)28-17-5-4-6-19(15-17)35-24-20-9-10-26-23(20)30-25(31-24)29-18-7-8-21(27-16-18)33-13-11-32(2)12-14-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,34)(H2,26,29,30,31).
What are the key properties of N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 470.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72950787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).